4-(diethylamino)-2-hydroxybenzoic acid

• ChemBase ID: 262855
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c(cc(N(CC)CC)cc1)O)C(=O)O
• Canonical SMILES: CCN(c1ccc(c(c1)O)C(=O)O)CC
• InChI: InChI=1S/C11H15NO3/c1-3-12(4-2)8-5-6-9(11(14)15)10(13)7-8/h5-7,13H,3-4H2,1-2H3,(H,14,15)
• InChIKey: IZYRYLLQDKRMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-(diethylamino)-2-hydroxybenzoic acid
• Synonyms: 4-(diethylamino)-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD00044334
• PubChem SID: 164318765
• PubChem CID: 89977

CALCULATED PROPERTIES

• Acid pKa: 2.4492953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75180244
• LogD (pH = 7.4): -0.5908881
• Log P: 2.1818275
• Molar Refractivity: 59.2209 cm^3
• Polarizability: 21.780529 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.469

Product Information

• Purity: 95%