2-amino-4-methoxy-5-(methylsulfanyl)benzoic acid

• ChemBase ID: 282175
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: c1(c(cc(c(c1)SC)OC)N)C(=O)O
• Canonical SMILES: CSc1cc(C(=O)O)c(cc1OC)N
• InChI: InChI=1S/C9H11NO3S/c1-13-7-4-6(10)5(9(11)12)3-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: NGRMTODNLMERFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methoxy-5-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: 2-amino-4-methoxy-5-(methylsulfanyl)benzoic acid
• Synonyms: 2-amino-4-methoxy-5-(methylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD17167269
• PubChem SID: 180667706
• PubChem CID: 50989212

CALCULATED PROPERTIES

• Acid pKa: 4.9381976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1915032
• LogD (pH = 7.4): -0.5641543
• Log P: 1.9224486
• Molar Refractivity: 57.2367 cm^3
• Polarizability: 21.236502 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.418

Product Information

• Purity: 95%