(2Z)-3-(benzylcarbamoyl)prop-2-enoic acid

• ChemBase ID: 295856
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1ccc(cc1)CNC(=O)/C=C\C(=O)O
• Canonical SMILES: O=C(/C=C\C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6-
• InChIKey: BHWGQIYJCMMSNM-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(benzylcarbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(benzylcarbamoyl)prop-2-enoic acid
• Synonyms: Maleic acid monobenzylamide; N-Benzylmaleamic acid; N-苄基马来酸

Database IDs

• CAS Number: 15329-69-8
• EC Number: 239-361-6
• MDL Number: MFCD00020482
• Beilstein Number: 1212733
• PubChem SID: 180681387
• PubChem CID: 1549764

CALCULATED PROPERTIES

• Acid pKa: 3.597528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7975273
• LogD (pH = 7.4): -2.243636
• Log P: 1.1002922
• Molar Refractivity: 55.9385 cm^3
• Polarizability: 21.027367 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%