4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-amine hydrobromide

• ChemBase ID: 276528
• Molecular Formular: C6H9BrN2OS
• Molecular Mass: 237.11746
• Monoisotopic Mass: 235.96189592
• SMILES: n1c(sc2c1CCOC2)N.Br
• Canonical SMILES: Nc1nc2c(s1)COCC2.Br
• InChI: InChI=1S/C6H8N2OS.BrH/c7-6-8-4-1-2-9-3-5(4)10-6;/h1-3H2,(H2,7,8);1H
• InChIKey: XKGZSXDWEUDRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-amine hydrobromide
• Synonyms: 4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD19382216
• PubChem SID: 164332438
• PubChem CID: 54594229

CALCULATED PROPERTIES

• Acid pKa: 16.676966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.538986
• LogD (pH = 7.4): 0.56494886
• Log P: 0.56529075
• Molar Refractivity: 39.5231 cm^3
• Polarizability: 14.711862 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -0.298

Product Information

• Purity: 95%