2-amino-5-bromo-3-methylbenzoic acid

• ChemBase ID: 180334
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(=O)(c1c(c(cc(c1)Br)C)N)O
• Canonical SMILES: Brc1cc(C)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C8H8BrNO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: RWLPKYJTGUCBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromo-3-methylbenzoic acid
• IUPAC Traditional name: 2-amino-5-bromo-3-methylbenzoic acid
• Synonyms: 2-Amino-5-bromo-3-methylbenzoic acid

Database IDs

• CAS Number: 206548-13-2
• MDL Number: MFCD05664860
• PubChem SID: 164236244
• PubChem CID: 11850383

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.636129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7586948
• LogD (pH = 7.4): -0.0098540895
• Log P: 2.7340767
• Molar Refractivity: 50.6786 cm^3
• Polarizability: 18.50513 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%