(3E)-3-N-(phenylmethylidene)pyridine-2,3-diamine

• ChemBase ID: 58663
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: c1cnc(c(c1)/N=C/c1ccccc1)N
• Canonical SMILES: Nc1ncccc1/N=C/c1ccccc1
• InChI: InChI=1S/C12H11N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-9H,(H2,13,14)/b15-9+
• InChIKey: KALDJMVBXSDADO-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-N-(phenylmethylidene)pyridine-2,3-diamine
• IUPAC Traditional name: (3E)-3-N-(phenylmethylidene)pyridine-2,3-diamine
• Synonyms: N~3~-[(1E)-phenylmethylene]pyridine-2,3-diamine

Database IDs

• MDL Number: MFCD16618426
• PubChem SID: 162063426
• PubChem CID: 10465307

CALCULATED PROPERTIES

• Acid pKa: 19.797813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0136473
• LogD (pH = 7.4): 2.3873649
• Log P: 2.395366
• Molar Refractivity: 64.2446 cm^3
• Polarizability: 22.719852 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false