3-(6-amino-5-methylpyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 240564
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: n1c(c(cc(/C=C/C(=O)O)c1)C)N
• Canonical SMILES: OC(=O)/C=C/c1cnc(c(c1)C)N
• InChI: InChI=1S/C9H10N2O2/c1-6-4-7(2-3-8(12)13)5-11-9(6)10/h2-5H,1H3,(H2,10,11)(H,12,13)
• InChIKey: SGSUUMYVPQMZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-amino-5-methylpyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(6-amino-5-methylpyridin-3-yl)prop-2-enoic acid
• Synonyms: 3-(6-amino-5-methylpyridin-3-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD20645434
• PubChem SID: 164296474
• PubChem CID: 22593736

CALCULATED PROPERTIES

• Acid pKa: 4.225351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.479977
• LogD (pH = 7.4): -1.0379298
• Log P: -0.51783925
• Molar Refractivity: 50.9581 cm^3
• Polarizability: 18.216257 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.864

Product Information

• Purity: 95%