4-methylpyridine-2,3-diamine

• ChemBase ID: 271796
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: c1(c(c(ccn1)C)N)N
• Canonical SMILES: Nc1c(C)ccnc1N
• InChI: InChI=1S/C6H9N3/c1-4-2-3-9-6(8)5(4)7/h2-3H,7H2,1H3,(H2,8,9)
• InChIKey: RWGGFJXJRPCCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-2,3-diamine
• IUPAC Traditional name: 4-methylpyridine-2,3-diamine
• Synonyms: 4-methylpyridine-2,3-diamine; 4-methyl-2,3-pyridinediamine

Database IDs

• CAS Number: 53929-59-2
• MDL Number: MFCD00209967
• PubChem SID: 164327706
• PubChem CID: 317495

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2590102
• LogD (pH = 7.4): -0.5689832
• Log P: 0.2056004
• Molar Refractivity: 38.6566 cm^3
• Polarizability: 13.472011 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.84

Product Information

• Purity: 95%; 98%