(5-chloro-6-methoxypyridin-3-yl)methanamine

• ChemBase ID: 814441
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: C(N)c1cnc(c(c1)Cl)OC
• Canonical SMILES: COc1ncc(cc1Cl)CN
• InChI: InChI=1S/C7H9ClN2O/c1-11-7-6(8)2-5(3-9)4-10-7/h2,4H,3,9H2,1H3
• InChIKey: LHRYKZSBGBYNPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-6-methoxypyridin-3-yl)methanamine
• IUPAC Traditional name: (5-chloro-6-methoxypyridin-3-yl)methanamine
• Synonyms: (5-chloro-6-methoxypyridin-3-yl)methanamine

Database IDs

• CAS Number: 1196155-48-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0006402
• LogD (pH = 7.4): -0.7399665
• Log P: 0.9221728
• Molar Refractivity: 43.956 cm^3
• Polarizability: 17.239231 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%