5-bromobenzene-1,2,3-triamine

• ChemBase ID: 180049
• Molecular Formular: C6H8BrN3
• Molecular Mass: 202.05182
• Monoisotopic Mass: 200.99015927
• SMILES: Nc1c(c(cc(c1)Br)N)N
• Canonical SMILES: Brc1cc(N)c(c(c1)N)N
• InChI: InChI=1S/C6H8BrN3/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,8-10H2
• InChIKey: LKRYFTWIURQFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromobenzene-1,2,3-triamine
• IUPAC Traditional name: 5-bromobenzene-1,2,3-triamine
• Synonyms: 5-Bromo-2,3-Diaminoaniline; 5-BroMobenzene-1,2,3-triaMine

Database IDs

• CAS Number: 1121586-23-9
• PubChem SID: 164235959
• PubChem CID: 53414190

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.2264498
• LogD (pH = 7.4): 0.25484622
• Log P: 0.2552206
• Molar Refractivity: 47.782 cm^3
• Polarizability: 16.61489 Å^3
• Polar Surface Area: 78.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%