4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid

• ChemBase ID: 306861
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: c1(nc2c(s1)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C8H9NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H2,(H,10,11)
• InChIKey: URJVHPYSDFTUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
• Synonyms: 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid

Database IDs

• CAS Number: 1024058-35-2
• MDL Number: MFCD03426896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34284452
• LogD (pH = 7.4): -1.3495965
• Log P: 2.125776
• Molar Refractivity: 44.9963 cm^3
• Polarizability: 17.031683 Å^3
• Polar Surface Area: 50.19 Å^2