2-氨基-6,7-二甲基-4-羟基他啶水合物

2-氨基-6,7-二甲基-4-羟基他啶水合物 基本信息
CAS号 611-55-2 分子式 C8H9N5O
分子量 191.19000 精确质量  191.08100
PSA  97.81000 LogP  0.90560

基本信息 展开↓

CAS号:
611-55-2
3D弹球模型:
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分子式:
C8H9N5O
分子量:
191.19000
中文名称:
2-氨基-6,7-二甲基-4-羟基他啶水合物
英文名称:
2-AMINO-6,7-DIMETHYL-4-HYDROXYPTERIDINE
中文别名:
2-氨基-6,7-二甲基-4-羟基他啶水合物;
2-氨基-6,7-二甲基-4-羟基蝶啶
英文别名:
2-AMINO-6,7-DIMETHYL-4-HYDROXYPTERIDINE;
2-amino-6,7-dimethyl-1H-pteridin-4-one
精确分子量/精确质量:
191.08100
极性分子表面积/PSA:
97.81000
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。
贝尔斯坦号/MDL:
MFCD00006706
EINECS:
210-270-3
PubChem:
24890951
BRN:
168607
InChI:
The Key: ZKWZUPPXTCQQJL-UHFFFAOYSA-N

物化性质展开↓

密度:
1.65g/cm3
熔点:
>300 °C(lit.)
沸点:
423.9ºC at 760 mmHg
闪点:
210.1ºC
折射率:
1.79
存储条件/存储方法:

贮存:

将密器密封,储存密封的主藏器内,并放在阴凉, 干爽的位置。

稳定性相关:

性质与稳定性:

常温常压下,或不分解产物。

安全信息展开↓

海关代码:
2933990090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
36/37/38
安全说明:
S26-S36
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 606964-91-4

    6,7-dimethyl-4-[(4-methylphenyl)sulfanyl]-2-pteridinamine

  • ~90%

  • 611-55-2

    2-氨基-6,7-二甲基-4-羟基他啶水合物

  • 606964-90-3

    4-(benzylsulfanyl)-6,7-dimethyl-2-pteridinamine

  • ~89%

  • 611-55-2

    2-氨基-6,7-二甲基-4-羟基他啶水合物

  • 606964-89-0

    2-(benzylsulfanyl)-6,7-dimethyl-4(3H)-pteridinone

  • ~79%

  • 611-55-2

    2-氨基-6,7-二甲基-4-羟基他啶水合物

化学图谱

  1. 2-氨基-6,7-二甲基-4-羟基蝶啶红外图谱(IR1)

  2. 2-氨基-6,7-二甲基-4-羟基蝶啶红外图谱(IR2)

  3. 2-氨基-6,7-二甲基-4-羟基蝶啶质谱(MS)

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毒理性展开↓

生态数据:

三、生态学数据:

1、其它有害作用:该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: 2-Amino-6 7-dimethyl-4-pteridinol 97% Material Safety Data Sheet
Synonym:
CAS: 611-55-2
Section 1 - Chemical Product   MSDS Name:2-Amino-6 7-dimethyl-4-pteridinol 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
611-55-2 2-Amino-6,7-dimethyl-4-pteridinol 97% 210-270-3
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 611-55-2: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: > 300 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H9N5O
Molecular Weight: 191.19

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Not available.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 611-55-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Amino-6,7-dimethyl-4-pteridinol - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 611-55-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 611-55-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 611-55-2 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 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:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据


五、分子性质数据:

1   摩尔折射率:52.22

2   摩尔体积(m3/mol):129.7

3   等张比容(90.2K):403.8

4   表面张力(dyne/cm):93.9

5 极化率(10-24cm3):20.70

计算化学数据


1.疏水参数计算参考值(XlogP):-0.6

2.氢键供体数量:2

3.氢键受体数量:3

4.可旋转化学键数量:0

5.互变异构体数量:55

6.拓扑分子极性表面积93.3

7.重原子数量:14

8.表面电荷:0

9.复杂度:290

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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