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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Basic Organic Chemicals  /  Food Additives  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate
E.C. 4.2.1.74 structure
E.C. 4.2.1.74 structure

E.C. 4.2.1.74

Iupac Name:(2R)-2-amino-3-sulfanylpropanoic acid;hydrochloride
CAS No.:52-89-1
Molecular Weight:157.612
1. Names and Identifiers
1.1 Name
E.C. 4.2.1.74
1.2 CAS No.
52-89-1
1.3 CID
60960
1.4 Inchi
InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1
1.5 InChkey
IFQSXNOEEPCSLW-DKWTVANSSA-N
1.6 Canonical Smiles
C(C(C(=O)O)N)S.Cl
1.7 Isomers Smiles
C([C@@H](C(=O)O)N)S.Cl
2. Properties
3.1 Melting point
140-142oC
3.1 Flash Point
142.1°C
3.1 Precise Quality
156.99600
3.1 PSA
102.12000
3.1 logP
0.83040
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S36
4.1 Hazard Declaration
H315-H319-H335
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
2
4.1 RTECS
HA2275000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:157.612g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:156.9964274
  • Monoisotopic Mass:156.9964274
  • Complexity:75.3
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:64.3
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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