1-(1,1-dioxo-1λ6-thiolan-3-yl)-2-methyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride

• ChemBase ID: 284139
• Molecular Formular: C13H15ClN2O4S
• Molecular Mass: 330.7872
• Monoisotopic Mass: 330.04410565
• SMILES: n1(c(nc2c1ccc(C(=O)O)c2)C)C1CS(=O)(=O)CC1.Cl
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n2C1CCS(=O)(=O)C1)C.Cl
• InChI: InChI=1S/C13H14N2O4S.ClH/c1-8-14-11-6-9(13(16)17)2-3-12(11)15(8)10-4-5-20(18,19)7-10;/h2-3,6,10H,4-5,7H2,1H3,(H,16,17);1H
• InChIKey: PMBITSBHUIAAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-methyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-methyl-1,3-benzodiazole-5-carboxylic acid hydrochloride
• Synonyms: 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-2-methyl-1H-1,3-benzodiazole-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20502078
• PubChem SID: 180669670
• PubChem CID: 54595882

CALCULATED PROPERTIES

• Acid pKa: 2.32976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6210054
• LogD (pH = 7.4): -2.555738
• Log P: -1.5681716
• Molar Refractivity: 72.1131 cm^3
• Polarizability: 29.58232 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%