3-[(6-chloropyridin-2-yl)amino]propan-1-ol

• ChemBase ID: 49539
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: n1c(NCCCO)cccc1Cl
• Canonical SMILES: OCCCNc1cccc(n1)Cl
• InChI: InChI=1S/C8H11ClN2O/c9-7-3-1-4-8(11-7)10-5-2-6-12/h1,3-4,12H,2,5-6H2,(H,10,11)
• InChIKey: YEYRSHIIWCYOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloropyridin-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(6-chloropyridin-2-yl)amino]propan-1-ol
• Synonyms: 3-[(6-Chloro-2-pyridinyl)amino]-1-propanol

Database IDs

• MDL Number: MFCD13562527
• PubChem SID: 162054302
• PubChem CID: 53409465

CALCULATED PROPERTIES

• Acid pKa: 15.9330635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0161862
• LogD (pH = 7.4): 1.0168798
• Log P: 1.0168886
• Molar Refractivity: 51.4322 cm^3
• Polarizability: 18.671007 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