2-[(6-chloropyridin-2-yl)amino]ethan-1-ol

• ChemBase ID: 49384
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1c(NCCO)cccc1Cl
• Canonical SMILES: OCCNc1cccc(n1)Cl
• InChI: InChI=1S/C7H9ClN2O/c8-6-2-1-3-7(10-6)9-4-5-11/h1-3,11H,4-5H2,(H,9,10)
• InChIKey: GAHYKLZKLZJHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloropyridin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-chloropyridin-2-yl)amino]ethanol
• Synonyms: 2-[(6-Chloro-2-pyridinyl)amino]-1-ethanol

Database IDs

• MDL Number: MFCD13562421
• PubChem SID: 162054147
• PubChem CID: 53408842

CALCULATED PROPERTIES

• Acid pKa: 15.585775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.95626193
• LogD (pH = 7.4): 0.9569205
• Log P: 0.9569289
• Molar Refractivity: 46.5668 cm^3
• Polarizability: 16.840778 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false