4-amino-5-(ethylsulfanyl)-2-methoxybenzoic acid

• ChemBase ID: 172875
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: c1(cc(c(cc1OC)N)SCC)C(=O)O
• Canonical SMILES: CCSc1cc(C(=O)O)c(cc1N)OC
• InChI: InChI=1S/C10H13NO3S/c1-3-15-9-4-6(10(12)13)8(14-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
• InChIKey: BVCKAIGDWABZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(ethylsulfanyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 4-amino-5-(ethylsulfanyl)-2-methoxybenzoic acid
• Synonyms: 4-Amino-5-(ethylthio)-2-methoxy-benzoic Acid; 2-Methoxy-4-amino-5-ethylthiobenzoic Acid

Database IDs

• CAS Number: 71675-86-0
• PubChem SID: 164228785
• PubChem CID: 3018231

CALCULATED PROPERTIES

• Acid pKa: 4.2919345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2861605
• LogD (pH = 7.4): -1.4486202
• Log P: 1.5254786
• Molar Refractivity: 62.0345 cm^3
• Polarizability: 23.066608 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Slightly Yellow Solid
• Melting Point: 93-95°C