3-(6-amino-2-methylpyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 238925
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: n1c(c(/C=C/C(=O)O)ccc1N)C
• Canonical SMILES: Cc1nc(N)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C9H10N2O2/c1-6-7(3-5-9(12)13)2-4-8(10)11-6/h2-5H,1H3,(H2,10,11)(H,12,13)
• InChIKey: KJKFNJOOMXVTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-amino-2-methylpyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(6-amino-2-methylpyridin-3-yl)prop-2-enoic acid
• Synonyms: 3-(6-amino-2-methylpyridin-3-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD20658864
• PubChem SID: 164294835
• PubChem CID: 22593744

CALCULATED PROPERTIES

• Acid pKa: 4.238847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3076706
• LogD (pH = 7.4): -1.6376239
• Log P: -1.3282757
• Molar Refractivity: 50.5084 cm^3
• Polarizability: 18.216423 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 0.914

Product Information

• Purity: 95%