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Home> Hot Product Listed S   > SCHEMBL9089316
5680-80-8 structure

SCHEMBL9089316

Iupac Name:methyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
CAS No.:5680-80-8
Molecular Weight:155.58000
Molecular Formula:C11H17N3O (isomer)
Names and Identifiers
Synonyms

5-(imidazol-1-yl)methylindoline

Inchi
InChI=1S/C4H9NO3.ClH/c1-8-4(7)3(5)2-6;/h3,6H,2,5H2,1H3;1H/t3-;/m0./s1
InChkey
NDBQJIBNNUJNHA-DFWYDOINSA-N
Canonical Smiles
COC(=O)C(CO)N.Cl
Properties
Melting Point
160-165ºC
Alpha
4.5 o (C=2, METHANOL)
HS Code
29225000
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 5680-80-8 EC: SCHEMBL9089316 ·ECHA C&L Inventory for CAS: CAS: 5680-80-8 EC: SCHEMBL9089316
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

Computational chemical data
  • Molecular Weight:155.58000g/mol
  • Molecular Formula:C11H17N3O
  • Compound Is Canonicalized:True
  • Exact Mass:155.035
  • Monoisotopic Mass:155.035
  • Complexity:83.4
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:72.6A^2
  • Heavy Atom Count:9
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBiMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYCCABABgAI AACQCAAAAAAAAAAAAIGAAAACEAQAAAABQAABMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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