2-N-phenylpyridine-2,3-diamine

• ChemBase ID: 49665
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: c1(Nc2ccccc2)ncccc1N
• Canonical SMILES: Nc1cccnc1Nc1ccccc1
• InChI: InChI=1S/C11H11N3/c12-10-7-4-8-13-11(10)14-9-5-2-1-3-6-9/h1-8H,12H2,(H,13,14)
• InChIKey: OLQLKEGDKARDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-phenylpyridine-2,3-diamine
• IUPAC Traditional name: 2-N-phenylpyridine-2,3-diamine
• Synonyms: N2-Phenyl-2,3-pyridinediamine; 2-N-phenylpyridine-2,3-diamine

Database IDs

• CAS Number: 41010-49-5
• MDL Number: MFCD00823189
• PubChem SID: 162054428
• PubChem CID: 10679091

CALCULATED PROPERTIES

• Acid pKa: 17.581533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4328936
• LogD (pH = 7.4): 1.9471722
• Log P: 1.9610307
• Molar Refractivity: 57.4012 cm^3
• Polarizability: 21.313381 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.768

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%