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

• ChemBase ID: 49617
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: n1c(NC(CO)(C)C)cccc1Cl
• Canonical SMILES: OCC(Nc1cccc(n1)Cl)(C)C
• InChI: InChI=1S/C9H13ClN2O/c1-9(2,6-13)12-8-5-3-4-7(10)11-8/h3-5,13H,6H2,1-2H3,(H,11,12)
• InChIKey: VKZNENTZTFGMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562578
• PubChem SID: 162054380
• PubChem CID: 53408843

CALCULATED PROPERTIES

• Acid pKa: 14.780972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.653501
• LogD (pH = 7.4): 1.6540732
• Log P: 1.6540806
• Molar Refractivity: 55.6238 cm^3
• Polarizability: 20.50348 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