4-amino-2-methoxy-5-sulfanylbenzoic acid

• ChemBase ID: 172877
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(cc(c(cc1OC)N)S)C(=O)O
• Canonical SMILES: COc1cc(N)c(cc1C(=O)O)S
• InChI: InChI=1S/C8H9NO3S/c1-12-6-3-5(9)7(13)2-4(6)8(10)11/h2-3,13H,9H2,1H3,(H,10,11)
• InChIKey: QOWLKTWQYURQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methoxy-5-sulfanylbenzoic acid
• IUPAC Traditional name: 4-amino-2-methoxy-5-sulfanylbenzoic acid
• Synonyms: 4-Amino-5-mercapto-2-methoxy-benzoic Acid; 2-Methoxy-4-amino-5-mercaptobenzoic Acid

Database IDs

• CAS Number: 59168-57-9
• PubChem SID: 164228787
• PubChem CID: 3435399

CALCULATED PROPERTIES

• Acid pKa: 4.326402
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.58760387
• LogD (pH = 7.4): -3.1519482
• Log P: 0.55351025
• Molar Refractivity: 52.4876 cm^3
• Polarizability: 19.403067 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Orange Solid
• Melting Point: 168-170°C

Product Information

• Purity: 98%