2-({[(3,4-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 41019
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: c1c(c(ccc1NC(=O)CSCC(=O)O)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)CSCC(=O)O
• InChI: InChI=1S/C12H15NO5S/c1-17-9-4-3-8(5-10(9)18-2)13-11(14)6-19-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: ABSOBMMWOOEQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3,4-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(3,4-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: 2-{[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl}acetic acid; 2-{[2-(3,4-Dimethoxyanilino)-2-oxoethyl]-sulfanyl}acetic acid

Database IDs

• CAS Number: 338409-77-1
• MDL Number: MFCD00202285
• PubChem SID: 162045782
• PubChem CID: 2814894

CALCULATED PROPERTIES

• Acid pKa: 3.4237013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.389055
• LogD (pH = 7.4): -2.7209644
• Log P: 0.6758377
• Molar Refractivity: 72.5598 cm^3
• Polarizability: 27.601568 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%