2-[(2E)-3-(pyridin-3-yl)prop-2-enamido]acetic acid

• ChemBase ID: 266071
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: C(=O)(/C=C/c1cnccc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C10H10N2O3/c13-9(12-7-10(14)15)4-3-8-2-1-5-11-6-8/h1-6H,7H2,(H,12,13)(H,14,15)/b4-3+
• InChIKey: GXMPRVGQKVEKHW-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(pyridin-3-yl)prop-2-enamido]acetic acid
• IUPAC Traditional name: [(2E)-3-(pyridin-3-yl)prop-2-enamido]acetic acid
• Synonyms: 2-[3-(pyridin-3-yl)prop-2-enamido]acetic acid

Database IDs

• MDL Number: MFCD11648264
• PubChem SID: 164321981
• PubChem CID: 43354461

CALCULATED PROPERTIES

• Acid pKa: 3.3818138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9398382
• LogD (pH = 7.4): -3.4378927
• Log P: -1.2526072
• Molar Refractivity: 53.7065 cm^3
• Polarizability: 20.235859 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.021

Product Information

• Purity: 95%