1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]thiazine

• ChemBase ID: 278916
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: c12c(c(nn1C)C)NCCS2
• Canonical SMILES: Cc1nn(c2c1NCCS2)C
• InChI: InChI=1S/C7H11N3S/c1-5-6-7(10(2)9-5)11-4-3-8-6/h8H,3-4H2,1-2H3
• InChIKey: ANHHISJPUMRETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]thiazine
• IUPAC Traditional name: 1,3-dimethyl-4H,5H,6H-pyrazolo[3,4-b][1,4]thiazine
• Synonyms: 1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]thiazine

Database IDs

• MDL Number: MFCD20501912
• PubChem SID: 164334826
• PubChem CID: 54595037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29134277
• LogD (pH = 7.4): 0.29154932
• Log P: 0.29155195
• Molar Refractivity: 59.9931 cm^3
• Polarizability: 17.806309 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.985

Product Information

• Purity: 95%