3-hydroxy-N-(3-hydroxypropyl)pyridine-2-carboxamide

• ChemBase ID: 273406
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(C(=O)NCCCO)ncccc1O
• Canonical SMILES: OCCCNC(=O)c1ncccc1O
• InChI: InChI=1S/C9H12N2O3/c12-6-2-5-11-9(14)8-7(13)3-1-4-10-8/h1,3-4,12-13H,2,5-6H2,(H,11,14)
• InChIKey: UMCFCKZIJFKOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-(3-hydroxypropyl)pyridine-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-(3-hydroxypropyl)pyridine-2-carboxamide
• Synonyms: 3-hydroxy-N-(3-hydroxypropyl)pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD12807996
• PubChem SID: 164329316
• PubChem CID: 51890199

CALCULATED PROPERTIES

• Acid pKa: 7.542583
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.071853735
• LogD (pH = 7.4): -0.29666352
• Log P: -0.06796752
• Molar Refractivity: 50.6428 cm^3
• Polarizability: 19.088266 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.027

Product Information

• Purity: 95%