3-[(2-cyanoethyl)(phenyl)carbamoyl]propanoic acid

• ChemBase ID: 269769
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: C(=O)(N(c1ccccc1)CCC#N)CCC(=O)O
• Canonical SMILES: N#CCCN(c1ccccc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C13H14N2O3/c14-9-4-10-15(11-5-2-1-3-6-11)12(16)7-8-13(17)18/h1-3,5-6H,4,7-8,10H2,(H,17,18)
• InChIKey: KSYBBYZYJNDEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-cyanoethyl)(phenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-cyanoethyl)(phenyl)carbamoyl]propanoic acid
• Synonyms: 3-[(2-cyanoethyl)(phenyl)carbamoyl]propanoic acid

Database IDs

• MDL Number: MFCD11522997
• PubChem SID: 164325679
• PubChem CID: 27407097

CALCULATED PROPERTIES

• Acid pKa: 3.6573508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1671724
• LogD (pH = 7.4): -2.6493258
• Log P: 0.6728299
• Molar Refractivity: 64.6935 cm^3
• Polarizability: 24.806618 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.946

Product Information

• Purity: 95%