3-(dimethylamino)-4-methoxybenzoic acid

• ChemBase ID: 53028
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(ccc(c(c1)N(C)C)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1N(C)C)C(=O)O
• InChI: InChI=1S/C10H13NO3/c1-11(2)8-6-7(10(12)13)4-5-9(8)14-3/h4-6H,1-3H3,(H,12,13)
• InChIKey: JNUITXIBCUUIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(dimethylamino)-4-methoxybenzoic acid
• Synonyms: 3-(Dimethylamino)-4-methoxybenzoic acid

Database IDs

• CAS Number: 197500-33-7
• MDL Number: MFCD16659617
• PubChem SID: 162057791
• PubChem CID: 13043092

CALCULATED PROPERTIES

• Acid pKa: 5.0521717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9950401
• LogD (pH = 7.4): -0.7465566
• Log P: 1.5812013
• Molar Refractivity: 54.206 cm^3
• Polarizability: 20.015564 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%