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4-Pyridineacetic acid, a-(diphenylmethyl)-, ethyl ester structure
4-Pyridineacetic acid, a-(diphenylmethyl)-, ethyl ester structure

4-Pyridineacetic acid, a-(diphenylmethyl)-, ethyl ester

Iupac Name:methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate
CAS No.:137863-89-9
Molecular Weight:322.41
1. Names and Identifiers
1.1 Name
4-Pyridineacetic acid, a-(diphenylmethyl)-, ethyl ester
1.2 CAS No.
137863-89-9
1.3 CID
16744794
1.4 Molecular Formula
C12H13NO3 (isomer)
1.5 Inchi
InChI=1S/C20H22N2O2/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21/h4-11,14,19,22H,13H2,1-3H3/t19-/m0/s1
1.6 InChkey
ZQHINOUCNQKQEV-IBGZPJMESA-N
1.7 Canonical Smiles
CC(C)C(C(=O)OC)NCC1=CC=C(C=C1)C2=CC=CC=C2C#N
1.8 Isomers Smiles
CC(C)[C@@H](C(=O)OC)NCC1=CC=C(C=C1)C2=CC=CC=C2C#N
2. Properties
3.1 Boiling Point
737.7°C at 760 mmHg
3.2 Vapour
2.69E-09mmHg at 25°C
3.3 Refractive Index
1.57
3.4 Flash Point
198.696°C
3. 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

4. Computational chemical data
  • Molecular Weight:322.41g/mol
  • Molecular Formula:C12H13NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.9
  • Exact Mass:322.168127949
  • Monoisotopic Mass:322.168127949
  • Complexity:446
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:62.1
  • Heavy Atom Count:24
  • 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
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