布溪那明

布溪那明 基本信息
CAS号 65002-17-7 分子式 C7H13NO3S2
分子量 223.31300 精确质量 　223.03400
PSA 　144.00000 LogP 　0.58490
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等价的CAS号：

65002-17-7,130999-92-7,130999-94-9
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
65002-17-7
3D弹球模型：
立即前往扯扯看
分子式：
C7H13NO3S2
分子量：
223.31300
中文名称：
布溪那明
英文名称：
Bucillamine
中文别名：
布溪那明;
布西拉明;
N-(2-巯基-2-甲基丙酰基)-L-半胱氨酸;
N-(2-巯基-2-甲基-1-氧代丙基)-L-半胱氨酸
英文别名：
Bucillamine;
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
精确分子量/精确质量：
223.03400
极性分子表面积/PSA：
144.00000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
InChI：
InChI=1/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1

生产制备方法及用途展开↓

制备方法

S-苄基-2-巯基-2-甲基丙酸(63.1g，0.30mo1)和氯化亚砜(39.3g, 0.33mo1)反应，得S-苄基-2-巯基-2-甲基丙酰氯。另外将S-苄基-L-半胱氨酸(73.9g，0.35mo1)溶于lmol/L氢氧化钠溶液(700ml，0.70mo1)，用冰浴冷却，在搅拌下滴入上述得到的丙酰氯衍生物，加毕再搅拌1h。用盐酸酸化后，用乙酸乙酯提取。提取液水洗后，无水硫酸钠干燥，浓缩。剩余物用硅胶柱层析，用苯-乙酸乙酯(1：1)洗脱。洗脱液减压蒸发至于，得89.6g的油状物，收率74%。将上述得到的油状物(89．6g，0.222mol)溶于500ml液氨，在搅拌下，分批小量加入金属钠(21.2g，0.917mo1)。当反应完全后，加入氯化铵(59.4g，1.11mo1)，蒸出氨。剩余物加水溶解。分出水层，用乙酸乙酯洗，然后在冷却下用盐酸酸化。用乙酸乙酯提取酸化产生的沉淀。提取液用水洗，无水硫酸钠干燥，减压浓缩，乙酸乙酯重结晶，得40.1g布西拉明，收率81%，熔点139～140℃。

合成制备方法

       S-苄基-2-巯基-2-甲基丙酸(63.1g，0.30mo1)和氯化亚砜(39.3g, 0.33mo1)反应，得S-苄基-2-巯基-2-甲基丙酰氯。另外将S-苄基-L-半胱氨酸(73.9g，0.35mo1)溶于lmol/L氢氧化钠溶液(700ml，0.70mo1)，用冰浴冷却，在搅拌下滴入上述得到的丙酰氯衍生物，加毕再搅拌1h。用盐酸酸化后，用乙酸乙酯提取。提取液水洗后，无水硫酸钠干燥，浓缩。剩余物用硅胶柱层析，用苯-乙酸乙酯(1：1)洗脱。洗脱液减压蒸发至于，得89.6g的油状物，收率74%。
       将上述得到的油状物(89．6g，0.222mol)溶于500ml液氨，在搅拌下，分批小量加入金属钠(21.2g，0.917mo1)。当反应完全后，加入氯化铵(59.4g，1.11mo1)，蒸出氨。剩余物加水溶解。分出水层，用乙酸乙酯洗，然后在冷却下用盐酸酸化。用乙酸乙酯提取酸化产生的沉淀。提取液用水洗，无水硫酸钠干燥，减压浓缩，乙酸乙酯重结晶，得40.1g布西拉明，收率81%，熔点139～140℃。

用途简介

用于慢性关节风湿病的治疗。

用途

用于慢性关节风湿病的治疗。

物化性质展开↓

密度：
1.289 g/cm3
熔点：
119-123ºC
沸点：
438ºC at 760 mmHg
闪点：
218.7ºC
折射率：
1.552
其它信息：

1.性状：白色结晶或结晶性粉末，微臭。

2.熔点：139～140℃。

3.比旋光度：[α]D25+32.3°(C=1.0，乙醇)。

4.溶解度：易溶于甲醇、乙醇或冰醋酸，溶于氯仿、乙醚或乙酸乙酯，极微溶于水。

安全信息展开↓

包装等级：
III
风险类别：
6.1
海关代码：
2930909090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed . R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
安全说明：
S26-S27-S28-S45-S60-S61
危险标志：
T,N,Xi

合成路线查看所有的合成路线

  • 65002-16-6

    S-benzyl-N-(2-(benzylthio)-2-methylpropanoyl)-L-cysteine

  • →

    ~79%

  • 65002-17-7

    布溪那明

  • 52-90-4

    L-半胱氨酸

  • +

  • 4695-31-2

    2-巯基-2-甲基丙酸

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  • 65002-17-7

    布溪那明

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
HA2420000
CHEMICAL NAME :
L-Cysteine, N-(2-mercapto-2-methyl-1-oxopropyl)-
CAS REGISTRY NUMBER :
65002-17-7
LAST UPDATED :
199312
DATA ITEMS CITED :
18
MOLECULAR FORMULA :
C7-H13-N-O3-S2
MOLECULAR WEIGHT :
223.33
WISWESSER LINE NOTATION :
SHX1&1&VMYVQ1SH

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3900 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - cyanosis
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 14,346,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
353 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - cyanosis
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 14,346,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1021 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - cyanosis
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 14,346,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1006 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - cyanosis
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 14,346,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
4500 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - cyanosis
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 14,346,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
420 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - cyanosis
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 14,346,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1090 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - cyanosis
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 14,346,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
990 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4305958
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - respiratory stimulation Gastrointestinal - hypermotility, diarrhea Gastrointestinal - nausea or vomiting
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 29,429,1985 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
18200 mg/kg/52W-C
TOXIC EFFECTS :
Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Nutritional and Gross Metabolic - changes in metals, not otherwise specified
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 19,429,1985
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
15 gm/kg/30D-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - other changes in urine composition Kidney, Ureter, Bladder - changes in bladder weight Blood - other changes
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 14,346,1983
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
45500 mg/kg/91D-I
TOXIC EFFECTS :
Blood - changes in erythrocyte (RBC) count Kidney, Ureter, Bladder - changes in bladder weight Related to Chronic Data - changes in testicular weight
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 14,346,1983
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
18 gm/kg/15W-I
TOXIC EFFECTS :
Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Nutritional and Gross Metabolic - changes in metals, not otherwise specified
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 29,429,1985 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
4800 mg/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 16,626,1985
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1200 mg/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive)
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 16,626,1985
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
3600 mg/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth)
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 16,626,1985
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
840 mg/kg
SEX/DURATION :
female 15-21 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 16,665,1985
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
3900 mg/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth) Reproductive - Effects on Embryo or Fetus - fetal death
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 16,654,1985
毒理学数据：

急性毒性LD50小鼠(mg/kg)：2285腹腔注射，989.6静脉注射。急性毒性LD50雄、雌小鼠，雄、雌大鼠(mg/kg)：4118，3892，4074，2961口服；1546， 1250，2165，2009皮下注射；1348，1501，1375，1035静脉注射。

海关数据查看详细

中国海关编码：2930909090

概述：
2930909090. 其他有机硫化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：55.38

2、  摩尔体积（cm3/mol）：173.1

3、  等张比容（90.2K）：461.6

4、  表面张力（dyne/cm）：50.5

5、  极化率（10-24cm3）：21.95

上下游相关产品

上游产品

更多

  • 65002-16-6

    S-benzyl-N-(2-(benzylthio)-2-methylpropanoyl)-L-cysteine

  • 52-90-4

    L-半胱氨酸

  • 4695-31-2

    2-巯基-2-甲基丙酸

下游产品

更多

  • 74407-28-6

    (2R)-2-[(2-methyl-2-methylsulfanylpropanoyl)amino]-3-methylsulfanylpropanoic acid

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