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Carbamimidothioic acid,[2-[(phenylmethyl)thio]ethyl]-, 3-(1H-imidazol-4-yl)propyl ester (9CI) structure
Carbamimidothioic acid,[2-[(phenylmethyl)thio]ethyl]-, 3-(1H-imidazol-4-yl)propyl ester (9CI) structure

Carbamimidothioic acid,[2-[(phenylmethyl)thio]ethyl]-, 3-(1H-imidazol-4-yl)propyl ester (9CI)

Iupac Name:(2R)-2-aminopropanoic acid
CAS No.:338-69-2
Molecular Weight:89.094
1. Names and Identifiers
1.1 Name
Carbamimidothioic acid,[2-[(phenylmethyl)thio]ethyl]-, 3-(1H-imidazol-4-yl)propyl ester (9CI)
1.2 Synonyms

1-[2-[(Phenylmethyl)thio]ethyl]-2-[3-(1H-imidazol-4-yl)propyl]isothiourea 3-(1h-imidazol-5-yl)propyl n'-(2-benzylsulfanylethyl)carbamimidothioate AC1L2T4K ACMC-20M57F AKOS030611169 carbamimidothioic acid, (2-((phenylmethyl)thio)ethyl)-, 3-(1h-imidazol-4-yl)propyl ester CTK4A0785 DTXSID20144738 n'-[2-(benzylsulfanyl)ethyl][3-(3h-imidazol-4-yl)propyl]sulfanylmethanimidamide vuf 8414 vuf-8414

1.3 CAS No.
338-69-2
1.4 CID
71080
1.5 Inchi
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
1.6 InChkey
QNAYBMKLOCPYGJ-UWTATZPHSA-N
1.7 Canonical Smiles
CC(C(=O)O)N
1.8 Isomers Smiles
C[C@H](C(=O)O)N
2. 3D Conformer
3. Properties
3.1 Density
1.66
3.2 Melting Point
278-282℃
3.3 Boiling Point
474.6°Cat760mmHg
3.4 Vapour
1.05X10-7 mm Hg at 25 deg C (est)
3.5 Refractive Index
-14 ° (C=2, 6mol/L HCl)
3.6 Flash Point
140°C
3.7 Alpha
-14.5 o (C=10, 6N HCL)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 HazardClass
IRRITANT
5. 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

6. Computational chemical data
  • Molecular Weight:89.094g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:_3
  • Exact Mass:89.048
  • Monoisotopic Mass:89.048
  • Complexity:61.8
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3A^2
  • Heavy Atom Count:6
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAI AACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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