3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-enoic acid

• ChemBase ID: 273566
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(C(=O)NC)cc(/C=C/C(=O)O)cnc1
• Canonical SMILES: CNC(=O)c1cc(/C=C/C(=O)O)cnc1
• InChI: InChI=1S/C10H10N2O3/c1-11-10(15)8-4-7(5-12-6-8)2-3-9(13)14/h2-6H,1H3,(H,11,15)(H,13,14)
• InChIKey: SVAJWAAMEJAMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-enoic acid
• Synonyms: 3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD14688043
• PubChem SID: 164329476
• PubChem CID: 52326739

CALCULATED PROPERTIES

• Acid pKa: 2.9950426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7177352
• LogD (pH = 7.4): -3.269518
• Log P: -0.5845842
• Molar Refractivity: 54.8781 cm^3
• Polarizability: 20.029625 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 0.205

Product Information

• Purity: 95%