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

• ChemBase ID: 49924
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: c1(NCc2cnccc2)ncccc1N
• Canonical SMILES: Nc1cccnc1NCc1cccnc1
• InChI: InChI=1S/C11H12N4/c12-10-4-2-6-14-11(10)15-8-9-3-1-5-13-7-9/h1-7H,8,12H2,(H,14,15)
• InChIKey: DFJJUSIKXUQOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11101078
• PubChem SID: 162054687
• PubChem CID: 28818386

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84533346
• LogD (pH = 7.4): 0.31181103
• Log P: 0.5006838
• Molar Refractivity: 61.5645 cm^3
• Polarizability: 22.243275 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