2-amino-1,3-benzothiazol-5-ol

• ChemBase ID: 78273
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: n1c(sc2c1cc(cc2)O)N
• Canonical SMILES: Oc1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C7H6N2OS/c8-7-9-5-3-4(10)1-2-6(5)11-7/h1-3,10H,(H2,8,9)
• InChIKey: PIERIBXILPXPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzothiazol-5-ol
• IUPAC Traditional name: 2-amino-1,3-benzothiazol-5-ol
• Synonyms: 2-Aminobenzo[d]thiazol-5-ol; 2-Amino-1,3-benzothiazol-5-ol; 2-Amino-5-hydroxy-1,3-benzothiazole

Database IDs

• CAS Number: 118526-19-5
• MDL Number: MFCD00985125
• PubChem SID: 162043057
• PubChem CID: 14195013

CALCULATED PROPERTIES

• Acid pKa: 9.145819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5561801
• LogD (pH = 7.4): 1.6558976
• Log P: 1.6652305
• Molar Refractivity: 43.2833 cm^3
• Polarizability: 17.347475 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/Light Sensitive

Product Information

• Purity: 95+%