3-bromo-4-(2,2-dimethylpropanamido)benzoic acid

• ChemBase ID: 294529
• Molecular Formular: C12H14BrNO3
• Molecular Mass: 300.14846
• Monoisotopic Mass: 299.01570531
• SMILES: O=C(O)c1ccc(NC(=O)C(C)(C)C)c(Br)c1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1Br)C(=O)O
• InChI: InChI=1S/C12H14BrNO3/c1-12(2,3)11(17)14-9-5-4-7(10(15)16)6-8(9)13/h4-6H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: NAOQMMQCVVKTEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(2,2-dimethylpropanamido)benzoic acid
• IUPAC Traditional name: 3-bromo-4-(2,2-dimethylpropanamido)benzoic acid
• Synonyms: 3-Bromo-4-pivalamidobenzoic acid

Database IDs

• CAS Number: 139058-18-7
• MDL Number: MFCD11113010
• PubChem SID: 180680060
• PubChem CID: 15720409

CALCULATED PROPERTIES

• Acid pKa: 4.033522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9595027
• LogD (pH = 7.4): 0.2972993
• Log P: 3.4368281
• Molar Refractivity: 69.5024 cm^3
• Polarizability: 25.962038 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%