4-[(dimethylamino)methyl]benzoic acid

• ChemBase ID: 17059
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(ccc(cc1)C(=O)O)CN(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C10H13NO2/c1-11(2)7-8-3-5-9(6-4-8)10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
• InChIKey: ABFSTRGQQNSRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]benzoic acid
• IUPAC Traditional name: 4-[(dimethylamino)methyl]benzoic acid
• Synonyms: 4-Dimethylaminomethyl-benzoic acid; 4-[(dimethylamino)methyl]benzoic acid

Database IDs

• CAS Number: 18364-71-1
• MDL Number: MFCD04107483
• PubChem SID: 160980366
• PubChem CID: 826319

CALCULATED PROPERTIES

• Acid pKa: 3.5991757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1603934
• LogD (pH = 7.4): -1.165425
• Log P: -1.1575856
• Molar Refractivity: 51.8569 cm^3
• Polarizability: 19.695614 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.551

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%