5-bromo-4-methylpyridine-2,3-diamine

• ChemBase ID: 68143
• Molecular Formular: C6H8BrN3
• Molecular Mass: 202.05182
• Monoisotopic Mass: 200.99015927
• SMILES: c1(c(c(c(cn1)Br)C)N)N
• Canonical SMILES: Brc1cnc(c(c1C)N)N
• InChI: InChI=1S/C6H8BrN3/c1-3-4(7)2-10-6(9)5(3)8/h2H,8H2,1H3,(H2,9,10)
• InChIKey: FYWHWEYTENZRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylpyridine-2,3-diamine
• IUPAC Traditional name: 5-bromo-4-methylpyridine-2,3-diamine
• Synonyms: 5-Bromo-4-methylpyridine-2,3-diamine

Database IDs

• CAS Number: 41230-93-7
• MDL Number: MFCD08062974
• PubChem SID: 162033875
• PubChem CID: 10125141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.096904546
• LogD (pH = 7.4): 0.93098825
• Log P: 0.974353
• Molar Refractivity: 46.2794 cm^3
• Polarizability: 16.373383 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%