4-(3-bromobenzamido)-2-hydroxybenzoic acid

• ChemBase ID: 257699
• Molecular Formular: C14H10BrNO4
• Molecular Mass: 336.1375
• Monoisotopic Mass: 334.97931981
• SMILES: c1(c(cc(NC(=O)c2cc(Br)ccc2)cc1)O)C(=O)O
• Canonical SMILES: Brc1cccc(c1)C(=O)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C14H10BrNO4/c15-9-3-1-2-8(6-9)13(18)16-10-4-5-11(14(19)20)12(17)7-10/h1-7,17H,(H,16,18)(H,19,20)
• InChIKey: VYKNQYISFOIQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromobenzamido)-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-(3-bromobenzamido)-2-hydroxybenzoic acid
• Synonyms: 4-[(3-bromobenzoyl)amino]-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD09945824
• PubChem SID: 164313609
• PubChem CID: 24706352

CALCULATED PROPERTIES

• Acid pKa: 2.8698752
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2583299
• LogD (pH = 7.4): 0.34973624
• Log P: 3.8379009
• Molar Refractivity: 78.4514 cm^3
• Polarizability: 28.785604 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.717

Product Information

• Purity: 95%