methyl 2-amino-4-methoxy-5-(methylsulfanyl)benzoate

• ChemBase ID: 282176
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: c1(c(cc(c(c1)SC)OC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(SC)c(cc1N)OC
• InChI: InChI=1S/C10H13NO3S/c1-13-8-5-7(11)6(10(12)14-2)4-9(8)15-3/h4-5H,11H2,1-3H3
• InChIKey: WTNFCYJPAFQNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-methoxy-5-(methylsulfanyl)benzoate
• IUPAC Traditional name: methyl 2-amino-4-methoxy-5-(methylsulfanyl)benzoate
• Synonyms: methyl 2-amino-4-methoxy-5-(methylsulfanyl)benzoate

Database IDs

• MDL Number: MFCD17167270
• PubChem SID: 180667707
• PubChem CID: 50989118

CALCULATED PROPERTIES

• Acid pKa: 18.827253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2682319
• LogD (pH = 7.4): 2.2683413
• Log P: 2.2683427
• Molar Refractivity: 62.0058 cm^3
• Polarizability: 23.314375 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%