3-[(5-methylpyridin-2-yl)amino]propanoic acid

• ChemBase ID: 259333
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: n1c(NCCC(=O)O)ccc(c1)C
• Canonical SMILES: OC(=O)CCNc1ccc(cn1)C
• InChI: InChI=1S/C9H12N2O2/c1-7-2-3-8(11-6-7)10-5-4-9(12)13/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)
• InChIKey: QKCYNVOCHOEPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-methylpyridin-2-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[(5-methylpyridin-2-yl)amino]propanoic acid
• Synonyms: 3-[(5-methylpyridin-2-yl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09877624
• PubChem SID: 164315243
• PubChem CID: 24697280

CALCULATED PROPERTIES

• Acid pKa: 4.263078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6300511
• LogD (pH = 7.4): -1.1410775
• Log P: -0.6645085
• Molar Refractivity: 50.2336 cm^3
• Polarizability: 18.393427 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.273

Product Information

• Purity: 95%