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6H-Purin-6-one,2-amino-1,7-dihydro-7-[2-[(2-hydroxyethyl)thio]ethyl]- structure
6H-Purin-6-one,2-amino-1,7-dihydro-7-[2-[(2-hydroxyethyl)thio]ethyl]- structure

6H-Purin-6-one,2-amino-1,7-dihydro-7-[2-[(2-hydroxyethyl)thio]ethyl]-

Iupac Name:2-(phosphonomethylamino)acetic acid
CAS No.: 1071-83-6
Molecular Weight:169.073081
Modify Date.: 2022-03-09 15:03
1. Names and Identifiers
1.1 Name
6H-Purin-6-one,2-amino-1,7-dihydro-7-[2-[(2-hydroxyethyl)thio]ethyl]-
1.2 Synonyms

2-Amino-1,7-dihydro-7-(2-((2-hydroxyethyl)thio)ethyl)-6H-purin-6-one 2-Amino-1,7-dihydro-7-[2-[(2-hydroxyethyl)thio]ethyl]-6H-purin-6-one 2-Amino-7-(2-((2-hydroxyethyl)thio)ethyl)-1H-purin-6(7H)-one 2-Amino-7-[2-(2-hydroxyethylsulfanyl)ethyl]-3H-purin-6-one 6H-Purin-6-one, 2-amino-1,7-dihydro-7-(2-((2-hydroxyethyl)thio)ethyl)- 6H-Purin-6-one, 2-amino-1,7-dihydro-7-[2-[(2-hydroxyethyl)thio]ethyl]- 7-[2-(2-Hydroxyethylthio)ethyl]guanine CTK5B0262 DTXSID40208341 Guanine, 7-[2-[(2-hydroxyethyl)thio]ethyl]- Guanine,7-[2-[(2-hydroxyethyl)thio]ethyl]- (6CI,7CI,8CI) N7-(2-((2-Hydroxyethyl)thio)ethyl)guanine N7-(2-((Hydroxyethyl)thio)ethyl)guanine N7-(2-Hydroxyethylthioethyl)guanine n7-(2-hydroxyethylthioethyl)-guanine N7-Hete-gua

1.3 CAS No.
1071-83-6
1.4 CID
3496
1.5 EINECS(EC#)
218-907-7
1.6 Molecular Formula
C13H8BrNO (isomer)
1.7 Inchi
InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
1.8 InChkey
XDDAORKBJWWYJS-UHFFFAOYSA-N
1.9 Canonical Smiles
C(C(=O)O)NCP(=O)(O)O
1.10 Isomers Smiles
C(C(=O)O)NCP(=O)(O)O
2. Properties
3.1 Density
1.442
3.1 Melting point
230℃
3.1 Boiling point
450.1 ℃ at 760 mmHg
3.1 Refractive index
1.576
3.1 Vapour pressure
1.94e-07 mm Hg at 113 ° F (NTP, 1992)
3.1 Precise Quality
169.01400
3.1 PSA
116.67000
3.1 logP
-0.81330
3. Safety and Handling
4.1 Symbol
GHS05, GHS09
4.1 Signal Word
Danger
4.1 Risk Statements
R41;R51/53
4.1 Safety Statements
S2;S26;S39;S61
4.1 Hazard Declaration
H318-H411
4.1 RIDADR
UN 3077 9/PG 3
4.1 Caution Statement
P273-P280-P305 + P351 + P338 + P310-P391-P501
4.1 WGK Germany
2
4.1 RTECS
MC1075000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 169.073081g/mol
  • Molecular Formula: C13H8BrNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: -4.6
  • Exact Mass: 169.01400935
  • Monoisotopic Mass: 169.01400935
  • Complexity: 162
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 107
  • Heavy Atom Count: 10
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBCOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAAAADBgAQACALAAhAIQACQCIAAAAAAAAAAAICIAAACAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation