4-(dimethylamino)-2-methoxybenzoic acid

• ChemBase ID: 240251
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(c(cc(N(C)C)cc1)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1C(=O)O)N(C)C
• InChI: InChI=1S/C10H13NO3/c1-11(2)7-4-5-8(10(12)13)9(6-7)14-3/h4-6H,1-3H3,(H,12,13)
• InChIKey: IKQMYHQYUPTFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-2-methoxybenzoic acid
• IUPAC Traditional name: 4-(dimethylamino)-2-methoxybenzoic acid
• Synonyms: 4-(dimethylamino)-2-methoxybenzoic acid

Database IDs

• MDL Number: MFCD06203180
• PubChem SID: 164296161
• PubChem CID: 13450760

CALCULATED PROPERTIES

• Acid pKa: 4.4040895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4410244
• LogD (pH = 7.4): -1.3132074
• Log P: 1.5812013
• Molar Refractivity: 54.206 cm^3
• Polarizability: 20.016546 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.836

Product Information

• Purity: 95%