(2E)-3-[(pyridin-4-ylmethyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 266418
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: C(=O)(/C=C/C(=O)O)NCc1ccncc1
• Canonical SMILES: O=C(/C=C/C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C10H10N2O3/c13-9(1-2-10(14)15)12-7-8-3-5-11-6-4-8/h1-6H,7H2,(H,12,13)(H,14,15)/b2-1+
• InChIKey: HMJYNRJQALRSFU-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(pyridin-4-ylmethyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(pyridin-4-ylmethyl)carbamoyl]prop-2-enoic acid
• Synonyms: 3-[(pyridin-4-ylmethyl)carbamoyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD01342205
• PubChem SID: 164322328
• PubChem CID: 695587

CALCULATED PROPERTIES

• Acid pKa: 3.3915746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7869278
• LogD (pH = 7.4): -3.3063333
• Log P: -1.2095528
• Molar Refractivity: 53.7816 cm^3
• Polarizability: 20.163141 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.545

Product Information

• Purity: 95%