2-N-(3-methylphenyl)pyridine-2,3-diamine

• ChemBase ID: 49847
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(Nc2cc(ccc2)C)ncccc1N
• Canonical SMILES: Cc1cccc(c1)Nc1ncccc1N
• InChI: InChI=1S/C12H13N3/c1-9-4-2-5-10(8-9)15-12-11(13)6-3-7-14-12/h2-8H,13H2,1H3,(H,14,15)
• InChIKey: OWROLTVNXRCEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(3-methylphenyl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-(3-methylphenyl)pyridine-2,3-diamine
• Synonyms: N2-(3-Methylphenyl)-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD11202103
• PubChem SID: 162054610
• PubChem CID: 22724430

CALCULATED PROPERTIES

• Acid pKa: 17.66096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.946718
• LogD (pH = 7.4): 2.460613
• Log P: 2.474452
• Molar Refractivity: 62.4424 cm^3
• Polarizability: 23.07948 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false