6-chloro-N-(3-methoxypropyl)pyridin-2-amine

• ChemBase ID: 49643
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: n1c(NCCCOC)cccc1Cl
• Canonical SMILES: COCCCNc1cccc(n1)Cl
• InChI: InChI=1S/C9H13ClN2O/c1-13-7-3-6-11-9-5-2-4-8(10)12-9/h2,4-5H,3,6-7H2,1H3,(H,11,12)
• InChIKey: HXCJHLWUIRZNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3-methoxypropyl)pyridin-2-amine
• IUPAC Traditional name: 6-chloro-N-(3-methoxypropyl)pyridin-2-amine
• Synonyms: 6-Chloro-N-(3-methoxypropyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13562592
• PubChem SID: 162054406
• PubChem CID: 53410276

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6593128
• LogD (pH = 7.4): 1.6600063
• Log P: 1.6600151
• Molar Refractivity: 56.1834 cm^3
• Polarizability: 20.57415 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false