2-(dimethylamino)benzoic acid

• ChemBase ID: 295266
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: CN(C)c1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: DVVXXHVHGGWWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)benzoic acid
• IUPAC Traditional name: 2-(dimethylamino)benzoic acid
• Synonyms: 2-Dimethylaminobenzoic acid; 2-二甲基氨基苯甲酸

Database IDs

• CAS Number: 610-16-2
• EC Number: 210-209-0
• MDL Number: MFCD00016496
• Beilstein Number: 2089466
• PubChem SID: 180680797
• PubChem CID: 69118

CALCULATED PROPERTIES

• Acid pKa: 4.6533484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7737934
• LogD (pH = 7.4): -0.99465686
• Log P: 1.7388725
• Molar Refractivity: 47.7428 cm^3
• Polarizability: 17.47922 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%