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Z1682971386 structure
Z1682971386 structure

Z1682971386

Iupac Name:4-amino-3-(4-methylphenyl)butanoic acid
CAS No.:28311-38-8
Molecular Weight:193.2423
1. Names and Identifiers
1.1 Name
Z1682971386
1.2 Synonyms

2-(4-{[1-(2-hydroxyphenyl)propyl]amino}piperidin-1-yl)acetamide AKOS009937998 MCULE-9591370966 MOLPORT-012-081-239

1.3 CAS No.
28311-38-8
1.4 CID
49344
1.5 Molecular Formula
C9H15N3O2 (isomer)
1.6 Inchi
InChI=1S/C11H15NO2/c1-8-2-4-9(5-3-8)10(7-12)6-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
1.7 InChkey
MSZRPURXKHMSFF-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)C(CC(=O)O)CN
1.9 Isomers Smiles
CC1=CC=C(C=C1)C(CC(=O)O)CN
2. 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

3. Computational chemical data
  • Molecular Weight:193.2423g/mol
  • Molecular Formula:C9H15N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:193.110278721
  • Monoisotopic Mass:193.110278721
  • Complexity:186
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1