2-(3-bromophenyl)-2-(methylamino)acetic acid hydrochloride

• ChemBase ID: 245387
• Molecular Formular: C9H11BrClNO2
• Molecular Mass: 280.54614
• Monoisotopic Mass: 278.96616828
• SMILES: C(=O)(C(c1cc(Br)ccc1)NC)O.Cl
• Canonical SMILES: CNC(c1cccc(c1)Br)C(=O)O.Cl
• InChI: InChI=1S/C9H10BrNO2.ClH/c1-11-8(9(12)13)6-3-2-4-7(10)5-6;/h2-5,8,11H,1H3,(H,12,13);1H
• InChIKey: FKHNAKJPOSFUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-2-(methylamino)acetic acid hydrochloride
• IUPAC Traditional name: (3-bromophenyl)(methylamino)acetic acid hydrochloride
• Synonyms: 2-(3-bromophenyl)-2-(methylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD23144053
• PubChem SID: 164301297
• PubChem CID: 71757702

CALCULATED PROPERTIES

• Acid pKa: 0.6810536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48119864
• LogD (pH = 7.4): -0.48361957
• Log P: -0.48118925
• Molar Refractivity: 52.7587 cm^3
• Polarizability: 20.745008 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -0.466

Product Information

• Purity: 95%