2-(4-methoxyphenyl)pyridin-3-amine

• ChemBase ID: 41752
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(ncccc1N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncccc1N
• InChI: InChI=1S/C12H12N2O/c1-15-10-6-4-9(5-7-10)12-11(13)3-2-8-14-12/h2-8H,13H2,1H3
• InChIKey: JDHOZFNYCLTLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)pyridin-3-amine
• IUPAC Traditional name: 2-(4-methoxyphenyl)pyridin-3-amine
• Synonyms: 2-(4-Methoxyphenyl)-3-pyridinamine; 2-(4-Methoxyphenyl)pyridin-3-amine; 3-Amino-2-(4-methoxyphenyl)pyridine

Database IDs

• CAS Number: 663918-44-3
• MDL Number: MFCD06411622
• PubChem SID: 162046515
• PubChem CID: 2764097

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6537067
• LogD (pH = 7.4): 1.7997983
• Log P: 1.8020519
• Molar Refractivity: 59.8289 cm^3
• Polarizability: 24.079132 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%