2-bromopyridine-3,4-diamine

• ChemBase ID: 65710
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: c1(c(c(ccn1)N)N)Br
• Canonical SMILES: Nc1c(N)ccnc1Br
• InChI: InChI=1S/C5H6BrN3/c6-5-4(8)3(7)1-2-9-5/h1-2H,8H2,(H2,7,9)
• InChIKey: XXYYHVZFUOKDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridine-3,4-diamine
• IUPAC Traditional name: 2-bromopyridine-3,4-diamine
• Synonyms: 2-Bromopyridine-3,4-diamine

Database IDs

• CAS Number: 189230-41-9
• MDL Number: MFCD12910485
• PubChem SID: 162031449
• PubChem CID: 52180804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33888018
• LogD (pH = 7.4): 0.06300322
• Log P: 0.07199612
• Molar Refractivity: 41.7669 cm^3
• Polarizability: 14.691832 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: 97%; 98%