2-N-benzylpyridine-2,3-diamine

• ChemBase ID: 49898
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(NCc2ccccc2)ncccc1N
• Canonical SMILES: Nc1cccnc1NCc1ccccc1
• InChI: InChI=1S/C12H13N3/c13-11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10/h1-8H,9,13H2,(H,14,15)
• InChIKey: SLCKILPMRGVCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-benzylpyridine-2,3-diamine
• IUPAC Traditional name: 2-N-benzylpyridine-2,3-diamine
• Synonyms: N2-Benzyl-2,3-pyridinediamine; N2-Benzyl-pyridine-2,3-diamine; 2-N-benzylpyridine-2,3-diamine

Database IDs

• CAS Number: 32282-07-8
• MDL Number: MFCD09757497
• PubChem SID: 162054661
• PubChem CID: 6622633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44445688
• LogD (pH = 7.4): 1.5302993
• Log P: 1.7183563
• Molar Refractivity: 63.7214 cm^3
• Polarizability: 23.158875 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.84
• Hydrophobicity(logP): 2.237

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%