5-(4-methoxyphenyl)pyridin-2-amine dihydrochloride

• ChemBase ID: 66496
• Molecular Formular: C12H14Cl2N2O
• Molecular Mass: 273.15836
• Monoisotopic Mass: 272.04831844
• SMILES: Nc1ccc(cn1)c1ccc(cc1)OC.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)c1ccc(nc1)N.Cl.Cl
• InChI: InChI=1S/C12H12N2O.2ClH/c1-15-11-5-2-9(3-6-11)10-4-7-12(13)14-8-10;;/h2-8H,1H3,(H2,13,14);2*1H
• InChIKey: VNQHMWLRCKDUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)pyridin-2-amine dihydrochloride
• IUPAC Traditional name: 5-(4-methoxyphenyl)pyridin-2-amine dihydrochloride
• Synonyms: 5-(4-Methoxyphenyl)pyridin-2-ylamine dihydrochloride

Database IDs

• CAS Number: 1185081-59-7
• MDL Number: MFCD06797799
• PubChem SID: 162032234
• PubChem CID: 45036899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1941525
• LogD (pH = 7.4): 1.9749883
• Log P: 2.010659
• Molar Refractivity: 60.5144 cm^3
• Polarizability: 24.073992 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%