methyl 2-sulfanyl-1,3-benzoxazole-6-carboxylate

• ChemBase ID: 67511
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: o1c(nc2c1cc(cc2)C(=O)OC)S
• Canonical SMILES: COC(=O)c1ccc2c(c1)oc(n2)S
• InChI: InChI=1S/C9H7NO3S/c1-12-8(11)5-2-3-6-7(4-5)13-9(14)10-6/h2-4H,1H3,(H,10,14)
• InChIKey: FMCZQIFKXIGAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-sulfanyl-1,3-benzoxazole-6-carboxylate
• IUPAC Traditional name: methyl 2-sulfanyl-1,3-benzoxazole-6-carboxylate
• Synonyms: Methyl 2-mercaptobenzo[d]oxazole-6-carboxylate; methyl 2-sulfanyl-1,3-benzoxazole-6-carboxylate; 2-mercaptobenzooxazole-6-carboxylic acid methyl ester

Database IDs

• CAS Number: 72752-81-9
• MDL Number: MFCD09261169
• PubChem SID: 162033246
• PubChem CID: 45789990

CALCULATED PROPERTIES

• Acid pKa: 6.935024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0857327
• LogD (pH = 7.4): 1.5528768
• Log P: 2.1007996
• Molar Refractivity: 52.2315 cm^3
• Polarizability: 21.336388 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.328

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%