3-bromopyridine-2,5-diamine

• ChemBase ID: 136676
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: c1c(cnc(c1Br)N)N
• Canonical SMILES: Nc1cnc(c(c1)Br)N
• InChI: InChI=1S/C5H6BrN3/c6-4-1-3(7)2-9-5(4)8/h1-2H,7H2,(H2,8,9)
• InChIKey: YJENCMIONVUOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridine-2,5-diamine
• IUPAC Traditional name: 3-bromopyridine-2,5-diamine
• Synonyms: 3-Bromo-2,5-diaminopyridine

Database IDs

• CAS Number: 896160-69-3
• MDL Number: MFCD03427651
• PubChem SID: 162230946
• PubChem CID: 2734413

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1155182
• LogD (pH = 7.4): 0.45406473
• Log P: 0.46093163
• Molar Refractivity: 41.2382 cm^3
• Polarizability: 14.646995 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-127 °C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H6BrN3

DETAILS

Sigma Aldrich - 738301

包装
500 mg in glass bottle