4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine dihydrochloride

• ChemBase ID: 255070
• Molecular Formular: C8H13BrCl2N2
• Molecular Mass: 288.01222
• Monoisotopic Mass: 285.96391579
• SMILES: c1(c(ccc(c1)Br)N(C)C)N.Cl.Cl
• Canonical SMILES: Brc1ccc(c(c1)N)N(C)C.Cl.Cl
• InChI: InChI=1S/C8H11BrN2.2ClH/c1-11(2)8-4-3-6(9)5-7(8)10;;/h3-5H,10H2,1-2H3;2*1H
• InChIKey: KWKIGXWQDQNVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine dihydrochloride
• IUPAC Traditional name: 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine dihydrochloride
• Synonyms: N-(2-amino-4-bromophenyl)-N,N-dimethylamine dihydrochloride

Database IDs

• MDL Number: MFCD09971408
• PubChem SID: 164310980
• PubChem CID: 43810535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0009851
• LogD (pH = 7.4): 2.020857
• Log P: 2.0211163
• Molar Refractivity: 52.8098 cm^3
• Polarizability: 19.063131 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.274

Product Information

• Purity: 95%