5-bromopyridine-3,4-diamine

• ChemBase ID: 67844
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: c1c(c(c(cn1)Br)N)N
• Canonical SMILES: Nc1c(N)cncc1Br
• InChI: InChI=1S/C5H6BrN3/c6-3-1-9-2-4(7)5(3)8/h1-2H,7H2,(H2,8,9)
• InChIKey: CMFSWSZEHYPECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-3,4-diamine
• IUPAC Traditional name: pyridine, 3-bromo-4,5-diamino-
• Synonyms: 5-Bromo-3,4-diaminopyridine; 5-Bromo-3,4-diaminopyridine; 5-Bromopyridine-3,4-diamine; 3,4-Diamino-5-bromopyridine

Database IDs

• CAS Number: 4635-08-9
• MDL Number: MFCD01692479
• PubChem SID: 162033579
• PubChem CID: 78369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0980194
• LogD (pH = 7.4): -0.5506541
• Log P: -0.1335259
• Molar Refractivity: 40.9247 cm^3
• Polarizability: 14.644499 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-143 °C

Safety Information

• Storage Warning: IRRITANT; Very Toxic/Keep Cold
• RTECS: US4000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C5H6BrN3

DETAILS

Sigma Aldrich - 735620

Packaging
250 mg in glass bottle