4-[(6-chloropyridin-2-yl)amino]butan-2-ol

• ChemBase ID: 49487
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: n1c(NCCC(O)C)cccc1Cl
• Canonical SMILES: CC(CCNc1cccc(n1)Cl)O
• InChI: InChI=1S/C9H13ClN2O/c1-7(13)5-6-11-9-4-2-3-8(10)12-9/h2-4,7,13H,5-6H2,1H3,(H,11,12)
• InChIKey: OUDMHPYSUKBRMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloropyridin-2-yl)amino]butan-2-ol
• IUPAC Traditional name: 4-[(6-chloropyridin-2-yl)amino]butan-2-ol
• Synonyms: 4-[(6-Chloro-2-pyridinyl)amino]-2-butanol

Database IDs

• MDL Number: MFCD13562491
• PubChem SID: 162054250
• PubChem CID: 53409967

CALCULATED PROPERTIES

• Acid pKa: 15.622636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4327614
• LogD (pH = 7.4): 1.4334548
• Log P: 1.4334637
• Molar Refractivity: 55.851 cm^3
• Polarizability: 20.503721 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false