3-[(3-hydroxypyridin-2-yl)formamido]propanoic acid hydrochloride

• ChemBase ID: 273368
• Molecular Formular: C9H11ClN2O4
• Molecular Mass: 246.64764
• Monoisotopic Mass: 246.04073452
• SMILES: c1(C(=O)NCCC(=O)O)ncccc1O.Cl
• Canonical SMILES: OC(=O)CCNC(=O)c1ncccc1O.Cl
• InChI: InChI=1S/C9H10N2O4.ClH/c12-6-2-1-4-10-8(6)9(15)11-5-3-7(13)14;/h1-2,4,12H,3,5H2,(H,11,15)(H,13,14);1H
• InChIKey: QSBGUKCYTMMYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxypyridin-2-yl)formamido]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[(3-hydroxypyridin-2-yl)formamido]propanoic acid hydrochloride
• Synonyms: 3-{[(3-hydroxypyridin-2-yl)carbonyl]amino}propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18785468
• PubChem SID: 164329278
• PubChem CID: 53520676

CALCULATED PROPERTIES

• Acid pKa: 3.4509392
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.784143
• LogD (pH = 7.4): -3.3460875
• Log P: 0.114753075
• Molar Refractivity: 50.2691 cm^3
• Polarizability: 19.068916 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -1.987

Product Information

• Purity: 95%