3-N-methylpyridine-2,3-diamine

• ChemBase ID: 60418
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: c1(ncccc1NC)N
• Canonical SMILES: CNc1cccnc1N
• InChI: InChI=1S/C6H9N3/c1-8-5-3-2-4-9-6(5)7/h2-4,8H,1H3,(H2,7,9)
• InChIKey: TZRRONMICPMDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-methylpyridine-2,3-diamine
• IUPAC Traditional name: 3-N-methylpyridine-2,3-diamine
• Synonyms: N~3~-methylpyridine-2,3-diamine; 3-N-methylpyridine-2,3-diamine

Database IDs

• CAS Number: 56291-51-1
• MDL Number: MFCD00490112
• PubChem SID: 162026159
• PubChem CID: 12238404

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3528497
• LogD (pH = 7.4): -0.2826095
• Log P: -0.0061169076
• Molar Refractivity: 39.1088 cm^3
• Polarizability: 13.549183 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.789

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%