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

• ChemBase ID: 30286
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: c1(nc2c(s1)cc(cc2)O)N
• Canonical SMILES: Oc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C7H6N2OS/c8-7-9-5-2-1-4(10)3-6(5)11-7/h1-3,10H,(H2,8,9)
• InChIKey: VLNVTNUTGNBNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzothiazol-6-ol
• IUPAC Traditional name: 2-amino-1,3-benzothiazol-6-ol
• Synonyms: 2-Amino-benzothiazol-6-ol; 2-Amino-1,3-benzothiazol-6-ol; 2-Amino-6-hydroxy-1,3-benzothiazole

Database IDs

• CAS Number: 26278-79-5
• MDL Number: MFCD00511763
• PubChem SID: 160993593
• PubChem CID: 33462

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

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%