2-amino-1,3-benzothiazol-4-ol

• ChemBase ID: 71189
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: s1c(nc2c1cccc2O)N
• Canonical SMILES: Nc1sc2c(n1)c(O)ccc2
• InChI: InChI=1S/C7H6N2OS/c8-7-9-6-4(10)2-1-3-5(6)11-7/h1-3,10H,(H2,8,9)
• InChIKey: PFQJPSASUCHKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzothiazol-4-ol
• IUPAC Traditional name: 4-benzothiazolol, 2-amino-
• Synonyms: 2-Amino-benzothiazol-4-ol; 2-Amino-1,3-benzothiazol-4-ol; 4-Hydroxy-1,3-benzothiazole-2-amine; 2-Amino-4-hydroxy-1,3-benzothiazole; 2-Aminobenzo[d]thiazol-4-ol

Database IDs

• CAS Number: 7471/3/6; 7471-03-6
• MDL Number: MFCD00160060
• PubChem SID: 162036801
• PubChem CID: 24057

CALCULATED PROPERTIES

• Acid pKa: 8.140615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6543443
• LogD (pH = 7.4): 1.5918883
• Log P: 1.6652305
• Molar Refractivity: 43.2833 cm^3
• Polarizability: 17.350752 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%