4-[(diethylamino)methyl]benzoic acid

• ChemBase ID: 256773
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(c1ccc(CN(CC)CC)cc1)O
• Canonical SMILES: CCN(Cc1ccc(cc1)C(=O)O)CC
• InChI: InChI=1S/C12H17NO2/c1-3-13(4-2)9-10-5-7-11(8-6-10)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
• InChIKey: LXMSVTJNSQLXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]benzoic acid
• IUPAC Traditional name: 4-[(diethylamino)methyl]benzoic acid
• Synonyms: 4-[(diethylamino)methyl]benzoic acid; 4-DIETHYLAMINOMETHYL-BENZOIC ACID

Database IDs

• CAS Number: 62642-59-5
• MDL Number: MFCD03142450
• PubChem SID: 164312683
• PubChem CID: 948516

CALCULATED PROPERTIES

• Acid pKa: 3.603917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44879615
• LogD (pH = 7.4): -0.44699162
• Log P: -0.44544366
• Molar Refractivity: 61.3541 cm^3
• Polarizability: 23.379284 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.507

Product Information

• Purity: 95%; 98%