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Home> Hot Product Listed A   > ALBB-004190
1007-42-7 structure

ALBB-004190

Iupac Name:(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrochloride
CAS No.:1007-42-7
Molecular Weight:191.62
Molecular Formula:C23H28CLN3O3S2 (isomer)
Names and Identifiers
Synonyms

3-(aminomethyl)-n-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazole-5-carboxamide 3-(aminomethyl)-N-1,2,3,4-tetrahydronaphthalen-1-yl-1,2,4-oxadiazole-5-carboxamide AK420241 AKOS005171367 MCULE-9654882397 mfcd12026803 MOLPORT-006-066-828 SBB047199 STK502983 zx-an004158

Inchi
InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H/t5-;/m0./s1
InChkey
QZNNVYOVQUKYSC-JEDNCBNOSA-N
Canonical Smiles
C1=C(NC=N1)CC(C(=O)O)N.Cl
Isomers Smiles
C1=C(NC=N1)C[C@@H](C(=O)O)N.Cl
Properties
Melting Point
240-245 °C (dec.)
Vapour
3.25E-09mmHg at 25°C
HS Code
2922499990
Safety and Handling
Safety Statements
22-24/25
Transport
UN 1789 8/PG 3
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:191.62g/mol
  • Molecular Formula:C23H28CLN3O3S2
  • Compound Is Canonicalized:True
  • Exact Mass:191.046
  • Monoisotopic Mass:191.046
  • Complexity:151
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:92A^2
  • Heavy Atom Count:12
  • 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: AAADccBjMAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQtmBbJkgCo ART3bAAAgC2xEqABUYG4cAiCaBJA2QGUQAAMkAJAQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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