4-bromo-2-(dimethylamino)benzoic acid hydrochloride

• ChemBase ID: 263428
• Molecular Formular: C9H11BrClNO2
• Molecular Mass: 280.54614
• Monoisotopic Mass: 278.96616828
• SMILES: c1(c(cc(cc1)Br)N(C)C)C(=O)O.Cl
• Canonical SMILES: Brc1ccc(c(c1)N(C)C)C(=O)O.Cl
• InChI: InChI=1S/C9H10BrNO2.ClH/c1-11(2)8-5-6(10)3-4-7(8)9(12)13;/h3-5H,1-2H3,(H,12,13);1H
• InChIKey: NYSFCALBEOOINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(dimethylamino)benzoic acid hydrochloride
• IUPAC Traditional name: 4-bromo-2-(dimethylamino)benzoic acid hydrochloride
• Synonyms: 4-bromo-2-(dimethylamino)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD13196080
• PubChem SID: 164319338
• PubChem CID: 45792335

CALCULATED PROPERTIES

• Acid pKa: 4.543532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5054986
• LogD (pH = 7.4): -0.26688817
• Log P: 2.507625
• Molar Refractivity: 55.3656 cm^3
• Polarizability: 20.375067 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.197

Product Information

• Purity: 95%