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

• ChemBase ID: 288990
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: CCN(CC)c1cc(O)c(cc1)C(=O)c1c(cccc1)C(=O)O
• Canonical SMILES: CCN(c1ccc(c(c1)O)C(=O)c1ccccc1C(=O)O)CC
• InChI: InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)
• InChIKey: FQNKTJPBXAZUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid
• IUPAC Traditional name: 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid
• Synonyms: 2-(4-(Diethylamino)-2-hydroxybenzoyl)benzoic acid

Database IDs

• CAS Number: 5809-23-4
• MDL Number: MFCD00134669
• PubChem SID: 180674521
• PubChem CID: 79878

CALCULATED PROPERTIES

• Acid pKa: 3.7214205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1950717
• LogD (pH = 7.4): 0.52441084
• Log P: 3.5905557
• Molar Refractivity: 89.7964 cm^3
• Polarizability: 33.41538 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%