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

• ChemBase ID: 113943
• Molecular Formular: C7H4N2O3S
• Molecular Mass: 196.18326
• Monoisotopic Mass: 195.994263
• SMILES: [N+](=O)(c1cc2sc(nc2cc1)O)[O-]
• Canonical SMILES: Oc1nc2c(s1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
• InChIKey: QITPMSSAFSZYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,3-benzothiazol-2-ol
• IUPAC Traditional name: 6-nitro-1,3-benzothiazol-2-ol
• Synonyms: 6-Nitro-1,3-benzothiazol-2-ol

Database IDs

• MDL Number: MFCD06496300
• PubChem SID: 162099328
• PubChem CID: 641571

CALCULATED PROPERTIES

• Acid pKa: 8.287683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4334488
• LogD (pH = 7.4): 2.3832858
• Log P: 2.4341407
• Molar Refractivity: 45.9076 cm^3
• Polarizability: 18.18458 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.985

Product Information

• Purity: 95+%