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Home> Hot Product Listed Z   > ZINC19389408
4871-97-0 structure

ZINC19389408

CAS No.:4871-97-0
Molecular Weight:236.355
Molecular Formula:C12H11N3O3 (isomer)
Names and Identifiers
Synonyms

4-(5,6-dimethyl-1h-1,3-benzodiazol-1-yl)butanoic acid AC1Q2E04 AKOS000158708 EN300-42910 F2130-0214 MOLPORT-004-319-332

Inchi
InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1
InChkey
QRMPRVXWPCLVNI-XIQJJJERSA-N
Canonical Smiles
CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C
Isomers Smiles
C[C@H]1CC[C@@H]2C13C[C@H]([C@@](O3)(CC2=C)O)C(C)C
Properties
Melting Point
141-142ºC
Refractive Index
1.526
HS Code
29321900
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:236.355g/mol
  • Molecular Formula:C12H11N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:236.178
  • Monoisotopic Mass:236.178
  • Complexity:362
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:29.5A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAaIAAAAkAAAABgAAAEjAAAAAGgAACAAADUSAgAACCAAABgCA AgBCAAAAAAAgAAAAAAAAAAgQAAIAAQACQAAEwAAEAAHA4PQOgAAAAAAAAAAAAAAAAAAAAQAADAAA AA==
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