4-amino-3-(methylsulfanyl)benzoic acid

• ChemBase ID: 257595
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: C(=O)(c1cc(c(cc1)N)SC)O
• Canonical SMILES: CSc1cc(ccc1N)C(=O)O
• InChI: InChI=1S/C8H9NO2S/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: MHHCJLGVHNXIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: 4-amino-3-(methylsulfanyl)benzoic acid
• Synonyms: 4-amino-3-(methylthio)benzoic acid

Database IDs

• MDL Number: MFCD08444237
• PubChem SID: 164313505
• PubChem CID: 9504129

CALCULATED PROPERTIES

• Acid pKa: 4.6328235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50216717
• LogD (pH = 7.4): -1.2740229
• Log P: 1.4301199
• Molar Refractivity: 50.7735 cm^3
• Polarizability: 18.691475 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%