2-sulfanyl-1,3-benzoxazole-6-carboxylic acid

• ChemBase ID: 276702
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: n1c(oc2c1ccc(C(=O)O)c2)S
• Canonical SMILES: Sc1nc2c(o1)cc(cc2)C(=O)O
• InChI: InChI=1S/C8H5NO3S/c10-7(11)4-1-2-5-6(3-4)12-8(13)9-5/h1-3H,(H,9,13)(H,10,11)
• InChIKey: PCYGQWDOXVVKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-1,3-benzoxazole-6-carboxylic acid
• IUPAC Traditional name: 2-sulfanyl-1,3-benzoxazole-6-carboxylic acid
• Synonyms: 2-sulfanyl-1,3-benzoxazole-6-carboxylic acid

Database IDs

• CAS Number: 108085-62-7
• MDL Number: MFCD09259279
• PubChem SID: 164332612
• PubChem CID: 20734770

CALCULATED PROPERTIES

• Acid pKa: 3.6005003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1503087
• LogD (pH = 7.4): -2.0352697
• Log P: 1.7549055
• Molar Refractivity: 47.4624 cm^3
• Polarizability: 19.254175 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 - 297°C
• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%; 98%