3-N-benzylpyridine-2,3-diamine

• ChemBase ID: 4932
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: Nc1ncccc1NCc1ccccc1
• Canonical SMILES: Nc1ncccc1NCc1ccccc1
• InChI: InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
• InChIKey: MUKAGFLFIMVSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-benzylpyridine-2,3-diamine
• IUPAC Traditional name: 3-N-benzylpyridine-2,3-diamine
• Synonyms: N~3~-BENZYLPYRIDINE-2,3-DIAMINE; N~3~-benzyl-2,3-pyridinediamine

Database IDs

• CAS Number: 79707-12-3
• MDL Number: MFCD11615800
• PubChem SID: 99443752; 160968364
• PubChem CID: 10397869

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4590473
• LogD (pH = 7.4): 1.5427557
• Log P: 1.7183563
• Molar Refractivity: 63.7214 cm^3
• Polarizability: 23.158686 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.62
• LOG S: -2.48
• Solubility (Water): 6.56e-01 g/l

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

DrugBank - DB07281

Drug information: experimental