3-(pyridin-4-ylformamido)propanoic acid

• ChemBase ID: 45592
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(c1ccncc1)NCCC(=O)O
• Canonical SMILES: O=C(c1ccncc1)NCCC(=O)O
• InChI: InChI=1S/C9H10N2O3/c12-8(13)3-6-11-9(14)7-1-4-10-5-2-7/h1-2,4-5H,3,6H2,(H,11,14)(H,12,13)
• InChIKey: HRIJBJWLTOYHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(pyridin-4-ylformamido)propanoic acid
• Synonyms: 3-(isonicotinoylamino)propanoic acid; N-Isonicotinoyl-beta-alanine

Database IDs

• MDL Number: MFCD00463120
• PubChem SID: 162050355
• PubChem CID: 3102739

CALCULATED PROPERTIES

• Acid pKa: 2.8710048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.301617
• LogD (pH = 7.4): -3.775212
• Log P: -1.1782448
• Molar Refractivity: 48.6602 cm^3
• Polarizability: 18.386833 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.031

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%