3-[(dimethylamino)methyl]benzoic acid

• ChemBase ID: 18014
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(c1cc(CN(C)C)ccc1)O
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C10H13NO2/c1-11(2)7-8-4-3-5-9(6-8)10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
• InChIKey: JOHOBHQNCZAHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]benzoic acid
• IUPAC Traditional name: 3-[(dimethylamino)methyl]benzoic acid
• Synonyms: 3-Dimethylaminomethyl-benzoic acid; 3-[(dimethylamino)methyl]benzoic acid

Database IDs

• CAS Number: 155412-73-0
• MDL Number: MFCD07801107
• PubChem SID: 160981321
• PubChem CID: 6484070

CALCULATED PROPERTIES

• Acid pKa: 3.5717716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.160124
• LogD (pH = 7.4): -1.166222
• Log P: -1.157525
• Molar Refractivity: 51.8569 cm^3
• Polarizability: 19.695663 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.551

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%