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Home> Hot Product Listed G   > Glycine, N-(2-aminobenzoyl)-, phenylmethyl ester
1377049-84-7 structure

Glycine, N-(2-aminobenzoyl)-, phenylmethyl ester

CAS No.:1377049-84-7
EINECS(EC#): 1308068-626-2
Molecular Weight:883.00200
Molecular Formula:C12H14F2N2O (isomer)
Names and Identifiers
Synonyms

Benzyl 2-(2-aMinobenzaMido)acetate benzyl 2-[(2-aminobenzoyl)amino]acetate Glycine, N-(2-aminobenzoyl)-, phenylmethyl ester N-(2-aminobenzoyl)glycine phenylmethyl ester N-2-Aminobenzoyl glycine benzyl ester

Inchi
InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1
InChkey
FHCUMDQMBHQXKK-CDIODLITSA-N
Canonical Smiles
CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)COC
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:883.00200g/mol
  • Molecular Formula:C12H14F2N2O
  • Compound Is Canonicalized:True
  • Exact Mass:882.406
  • Monoisotopic Mass:882.406
  • Complexity:1690
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:193A^2
  • Heavy Atom Count:65
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//AAAAAAAAAAAAAAAAAAAAWLFiwA0YMGCAAAAAFjR/AAAHgAQAAAADSzhnwY/3vfJlACo Azd3fACCiC2xMqAJ2aG+fJmMbrLEvbuWOCju1hPI6Ce42POO6AADQAAaACDQAAaAADQAQAAAAAAA AA==
 
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