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

• ChemBase ID: 238454
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: C(=O)(c1cnccc1)NCC(O)C.Cl
• Canonical SMILES: CC(CNC(=O)c1cccnc1)O.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-7(12)5-11-9(13)8-3-2-4-10-6-8;/h2-4,6-7,12H,5H2,1H3,(H,11,13);1H
• InChIKey: SFIFCSGSHPDRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375395
• PubChem SID: 164294364
• PubChem CID: 71756177

CALCULATED PROPERTIES

• Acid pKa: 13.79745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44873324
• LogD (pH = 7.4): -0.443702
• Log P: -0.44363725
• Molar Refractivity: 48.5873 cm^3
• Polarizability: 18.430399 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.144

Product Information

• Purity: 95%