2-N-(4-methoxyphenyl)pyridine-2,3-diamine

• ChemBase ID: 50027
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(Nc2ccc(cc2)OC)ncccc1N
• Canonical SMILES: COc1ccc(cc1)Nc1ncccc1N
• InChI: InChI=1S/C12H13N3O/c1-16-10-6-4-9(5-7-10)15-12-11(13)3-2-8-14-12/h2-8H,13H2,1H3,(H,14,15)
• InChIKey: GAKVHRACPVAOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(4-methoxyphenyl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-(4-methoxyphenyl)pyridine-2,3-diamine
• Synonyms: N2-(4-Methoxyphenyl)-2,3-pyridinediamine; 2-N-(4-methoxyphenyl)pyridine-2,3-diamine

Database IDs

• CAS Number: 41010-68-8
• MDL Number: MFCD09757487
• PubChem SID: 162054790
• PubChem CID: 11447232

CALCULATED PROPERTIES

• Acid pKa: 17.301228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.270758
• LogD (pH = 7.4): 1.7892834
• Log P: 1.8033595
• Molar Refractivity: 63.8644 cm^3
• Polarizability: 23.816875 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.751

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%