2-N-(pyridin-2-ylmethyl)pyridine-2,3-diamine

• ChemBase ID: 49950
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: c1(NCc2ncccc2)ncccc1N
• Canonical SMILES: Nc1cccnc1NCc1ccccn1
• InChI: InChI=1S/C11H12N4/c12-10-5-3-7-14-11(10)15-8-9-4-1-2-6-13-9/h1-7H,8,12H2,(H,14,15)
• InChIKey: PQYWRHJKOWSNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(pyridin-2-ylmethyl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-(pyridin-2-ylmethyl)pyridine-2,3-diamine
• Synonyms: N2-(2-Pyridinylmethyl)-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD11101079
• PubChem SID: 162054713
• PubChem CID: 13587971

CALCULATED PROPERTIES

• Acid pKa: 18.82175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69086385
• LogD (pH = 7.4): 0.3995851
• Log P: 0.58215564
• Molar Refractivity: 61.0423 cm^3
• Polarizability: 22.244078 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false