2-amino-1,3-benzothiazol-6-ol hydrobromide

• ChemBase ID: 124268
• Molecular Formular: C7H7BrN2OS
• Molecular Mass: 247.11228
• Monoisotopic Mass: 245.94624585
• SMILES: c1(nc2c(s1)cc(cc2)O)N.Br
• Canonical SMILES: Oc1ccc2c(c1)sc(n2)N.Br
• InChI: InChI=1S/C7H6N2OS.BrH/c8-7-9-5-2-1-4(10)3-6(5)11-7;/h1-3,10H,(H2,8,9);1H
• InChIKey: OMFMOZUDBJEVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzothiazol-6-ol hydrobromide
• IUPAC Traditional name: 2-amino-1,3-benzothiazol-6-ol hydrobromide
• Synonyms: 2-aminobenzo[d]thiazol-6-ol hydrobromide

Database IDs

• PubChem SID: 162218621
• PubChem CID: 51051970

CALCULATED PROPERTIES

• Acid pKa: 9.247034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.598552
• LogD (pH = 7.4): 1.6582133
• Log P: 1.6652305
• Molar Refractivity: 43.2833 cm^3
• Polarizability: 17.344465 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr