5-(3-methylphenyl)pyridin-2-amine dihydrochloride

• ChemBase ID: 66495
• Molecular Formular: C12H14Cl2N2
• Molecular Mass: 257.15896
• Monoisotopic Mass: 256.05340382
• SMILES: c1(ccc(cn1)c1cc(ccc1)C)N.Cl.Cl
• Canonical SMILES: Cc1cccc(c1)c1ccc(nc1)N.Cl.Cl
• InChI: InChI=1S/C12H12N2.2ClH/c1-9-3-2-4-10(7-9)11-5-6-12(13)14-8-11;;/h2-8H,1H3,(H2,13,14);2*1H
• InChIKey: UCDJTOHSVIEJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenyl)pyridin-2-amine dihydrochloride
• IUPAC Traditional name: 5-(3-methylphenyl)pyridin-2-amine dihydrochloride
• Synonyms: 5-(m-Tolyl)pyridin-2-amine dihydrochloride

Database IDs

• CAS Number: 1189458-99-8
• MDL Number: MFCD06797797
• PubChem SID: 162032233
• PubChem CID: 45036898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8751925
• LogD (pH = 7.4): 2.647196
• Log P: 2.6817517
• Molar Refractivity: 59.0924 cm^3
• Polarizability: 23.383783 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%