3-phenylprop-2-enoic acid; phenylhydrazine

• ChemBase ID: 110861
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: NNc1ccccc1.OC(=O)/C=C/c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1.NNc1ccccc1
• InChI: InChI=1S/C9H8O2.C6H8N2/c10-9(11)7-6-8-4-2-1-3-5-8;7-8-6-4-2-1-3-5-6/h1-7H,(H,10,11);1-5,8H,7H2
• InChIKey: JCBLLZRBBKDJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylprop-2-enoic acid; phenylhydrazine
• IUPAC Traditional name: phenylacrylic acid; phenylhydrazine
• Synonyms: PHENYLHYDRAZINE CINNAMATE

Database IDs

• PubChem SID: 162106406
• PubChem CID: 68125811

CALCULATED PROPERTIES

• Acid pKa: 4.709232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2809435
• LogD (pH = 7.4): -0.49676913
• Log P: 2.1360862
• Molar Refractivity: 43.0599 cm^3
• Polarizability: 16.190388 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216667

MP Biomedicals Rare Chemical collection