5-methylpyridine-3,4-diamine

• ChemBase ID: 287561
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: Nc1c(N)c(C)cnc1
• Canonical SMILES: Nc1c(C)cncc1N
• InChI: InChI=1S/C6H9N3/c1-4-2-9-3-5(7)6(4)8/h2-3H,7H2,1H3,(H2,8,9)
• InChIKey: OYGKFYFRSKLQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-3,4-diamine
• IUPAC Traditional name: 5-methylpyridine-3,4-diamine
• Synonyms: 5-Methylpyridine-3,4-diamine; 5-METHYL-3,4-PYRIDINEDIAMINE

Database IDs

• CAS Number: 13958-86-6
• MDL Number: MFCD10697691
• PubChem SID: 180673092
• PubChem CID: 10285788

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3738687
• LogD (pH = 7.4): -1.3516309
• Log P: -0.38885713
• Molar Refractivity: 38.3431 cm^3
• Polarizability: 13.469585 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%