[6-chloro-4-(methylamino)pyridin-3-yl]methanol

• ChemBase ID: 53641
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: c1c(c(cnc1Cl)CO)NC
• Canonical SMILES: CNc1cc(Cl)ncc1CO
• InChI: InChI=1S/C7H9ClN2O/c1-9-6-2-7(8)10-3-5(6)4-11/h2-3,11H,4H2,1H3,(H,9,10)
• InChIKey: YVBIXOXCIOUBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-chloro-4-(methylamino)pyridin-3-yl]methanol
• IUPAC Traditional name: [6-chloro-4-(methylamino)pyridin-3-yl]methanol
• Synonyms: [6-Chloro-4-(methylamino)pyridin-3-yl]methanol

Database IDs

• MDL Number: MFCD17392922
• PubChem SID: 162058404
• PubChem CID: 51000240

CALCULATED PROPERTIES

• Acid pKa: 14.612933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24051209
• LogD (pH = 7.4): 0.284629
• Log P: 0.2852236
• Molar Refractivity: 46.7769 cm^3
• Polarizability: 16.831772 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%