3-[(pyridin-3-ylmethyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 270792
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: C(=O)(/C=C/C(=O)O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)/C=C/C(=O)O
• InChI: InChI=1S/C10H10N2O3/c13-9(3-4-10(14)15)12-7-8-2-1-5-11-6-8/h1-6H,7H2,(H,12,13)(H,14,15)
• InChIKey: TXGCHSXRGITSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-3-ylmethyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(pyridin-3-ylmethyl)carbamoyl]prop-2-enoic acid
• Synonyms: 3-[(pyridin-3-ylmethyl)carbamoyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD00587931
• PubChem SID: 164326702
• PubChem CID: 681545

CALCULATED PROPERTIES

• Acid pKa: 3.0716994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9762481
• LogD (pH = 7.4): -3.4179382
• Log P: -1.2668347
• Molar Refractivity: 53.7816 cm^3
• Polarizability: 20.163383 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): -0.545

Product Information

• Purity: 95%