2-N-methylpyridine-2,3-diamine

• ChemBase ID: 49212
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: c1(ncccc1N)NC
• Canonical SMILES: CNc1ncccc1N
• InChI: InChI=1S/C6H9N3/c1-8-6-5(7)3-2-4-9-6/h2-4H,7H2,1H3,(H,8,9)
• InChIKey: COANMWJRJDRXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-methylpyridine-2,3-diamine
• IUPAC Traditional name: 2-N-methylpyridine-2,3-diamine
• Synonyms: N~2~-methylpyridine-2,3-diamine dihydrochloride; N~2~-methyl-2,3-pyridinediamine; 2-N-methylpyridine-2,3-diamine; N2-Methyl-2,3-pyridinediamine; N2-methylpyridine-2,3-diamine

Database IDs

• CAS Number: 5028-20-6
• MDL Number: MFCD08692132
• PubChem SID: 162053975
• PubChem CID: 12343669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3107198
• LogD (pH = 7.4): -0.22514682
• Log P: -0.0061169076
• Molar Refractivity: 39.1088 cm^3
• Polarizability: 13.54931 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Partition Coefficient: 0.052
• Hydrophobicity(logP): 0.789

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl