3-N-benzylpyridine-3,4-diamine

• ChemBase ID: 290425
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: Nc1c(NCc2ccccc2)cncc1
• Canonical SMILES: Nc1ccncc1NCc1ccccc1
• InChI: InChI=1S/C12H13N3/c13-11-6-7-14-9-12(11)15-8-10-4-2-1-3-5-10/h1-7,9,15H,8H2,(H2,13,14)
• InChIKey: SELGUEJXCMDJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-benzylpyridine-3,4-diamine
• IUPAC Traditional name: 3-N-benzylpyridine-3,4-diamine
• Synonyms: N3-Benzylpyridine-3,4-diamine

Database IDs

• CAS Number: 75115-28-5
• MDL Number: MFCD11114581
• PubChem SID: 180675956
• PubChem CID: 12542814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13979056
• LogD (pH = 7.4): 0.22272666
• Log P: 1.1238986
• Molar Refractivity: 63.4079 cm^3
• Polarizability: 23.15454 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%