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

• ChemBase ID: 49851
• Molecular Formular: C12H11ClN2
• Molecular Mass: 218.68214
• Monoisotopic Mass: 218.06107604
• SMILES: n1c(Nc2cc(ccc2)C)cccc1Cl
• Canonical SMILES: Cc1cccc(c1)Nc1cccc(n1)Cl
• InChI: InChI=1S/C12H11ClN2/c1-9-4-2-5-10(8-9)14-12-7-3-6-11(13)15-12/h2-8H,1H3,(H,14,15)
• InChIKey: UHKRKUTVOLNCHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562723
• PubChem SID: 162054614
• PubChem CID: 53410278

CALCULATED PROPERTIES

• Acid pKa: 16.753023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1275616
• LogD (pH = 7.4): 4.1275992
• Log P: 4.1275997
• Molar Refractivity: 63.6081 cm^3
• Polarizability: 23.852057 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false