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

• ChemBase ID: 49821
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(Nc2c(C)cccc2)ncccc1N
• Canonical SMILES: Cc1ccccc1Nc1ncccc1N
• InChI: InChI=1S/C12H13N3/c1-9-5-2-3-7-11(9)15-12-10(13)6-4-8-14-12/h2-8H,13H2,1H3,(H,14,15)
• InChIKey: YJQSPBXISDHBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11202141
• PubChem SID: 162054584
• PubChem CID: 13143782

CALCULATED PROPERTIES

• Acid pKa: 17.83784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9484545
• LogD (pH = 7.4): 2.460697
• Log P: 2.474452
• Molar Refractivity: 62.4424 cm^3
• Polarizability: 23.079649 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