2-[4-(dimethylamino)-2-hydroxybenzoyl]benzoic acid

• ChemBase ID: 11705
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: C(=O)(c1c(cc(N(C)C)cc1)O)c1c(C(=O)O)cccc1
• Canonical SMILES: Oc1cc(ccc1C(=O)c1ccccc1C(=O)O)N(C)C
• InChI: InChI=1S/C16H15NO4/c1-17(2)10-7-8-13(14(18)9-10)15(19)11-5-3-4-6-12(11)16(20)21/h3-9,18H,1-2H3,(H,20,21)
• InChIKey: GLELQLHCSRTFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-2-hydroxybenzoyl]benzoic acid
• IUPAC Traditional name: 2-[4-(dimethylamino)-2-hydroxybenzoyl]benzoic acid
• Synonyms: 2-(4-Dimethylamino-2-hydroxy-benzoyl)-benzoic acid

Database IDs

• CAS Number: 24460-11-5
• MDL Number: MFCD00473567
• PubChem SID: 160975012
• PubChem CID: 655619

CALCULATED PROPERTIES

• Acid pKa: 3.4845126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4896914
• LogD (pH = 7.4): 0.102568656
• Log P: 3.2857814
• Molar Refractivity: 80.2992 cm^3
• Polarizability: 29.739511 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false