(2E)-3-(6-aminopyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 235865
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: n1c(N)ccc(/C=C/C(=O)O)c1
• Canonical SMILES: OC(=O)/C=C/c1ccc(nc1)N
• InChI: InChI=1S/C8H8N2O2/c9-7-3-1-6(5-10-7)2-4-8(11)12/h1-5H,(H2,9,10)(H,11,12)
• InChIKey: RKTFOZFRTWRSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-aminopyridin-3-yl)prop-2-enoic acid; 3-(6-aminopyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(6-aminopyridin-3-yl)prop-2-enoic acid; 3-(6-aminopyridin-3-yl)prop-2-enoic acid
• Synonyms: (E)-3-(6-Aminopyridin-3-yl)acrylic acid; 3-(6-aminopyridin-3-yl)prop-2-enoic acid

Database IDs

• CAS Number: 167837-43-6
• MDL Number: MFCD14585070
• PubChem SID: 164291775
• PubChem CID: 10487224

CALCULATED PROPERTIES

• Acid pKa: 3.8507004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0175294
• LogD (pH = 7.4): -1.8878
• Log P: -0.98073274
• Molar Refractivity: 45.9169 cm^3
• Polarizability: 16.45711 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.415

Product Information

• Purity: 95%; 95+%