4H,6H,7H-pyrazolo[3,2-c][1,4]thiazine-2-carboxylic acid

• ChemBase ID: 53070
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: C1Cn2c(CS1)cc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CSCC2
• InChI: InChI=1S/C7H8N2O2S/c10-7(11)6-3-5-4-12-2-1-9(5)8-6/h3H,1-2,4H2,(H,10,11)
• InChIKey: BJUYJGVDNAZBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,6H,7H-pyrazolo[3,2-c][1,4]thiazine-2-carboxylic acid
• IUPAC Traditional name: 4H,6H,7H-pyrazolo[3,2-c][1,4]thiazine-2-carboxylic acid
• Synonyms: 6,7-Dihydro-4H-pyrazolo[5,1-c][1,4]thiazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD17011853
• PubChem SID: 162057833
• PubChem CID: 21941402

CALCULATED PROPERTIES

• Acid pKa: 3.1658835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6615418
• LogD (pH = 7.4): -2.8029277
• Log P: 0.64845127
• Molar Refractivity: 57.6068 cm^3
• Polarizability: 17.332886 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%