4-methoxy-6-nitro-1,3-benzothiazol-2-amine

• ChemBase ID: 113138
• Molecular Formular: C8H7N3O3S
• Molecular Mass: 225.22448
• Monoisotopic Mass: 225.0208121
• SMILES: n1c2c(sc1N)cc([N+](=O)[O-])cc2OC
• Canonical SMILES: COc1cc(cc2c1nc(s2)N)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O3S/c1-14-5-2-4(11(12)13)3-6-7(5)10-8(9)15-6/h2-3H,1H3,(H2,9,10)
• InChIKey: CPKIXPBVHIJAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-nitro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-methoxy-6-nitro-1,3-benzothiazol-2-amine
• Synonyms: 4-Methoxy-6-nitro-1,3-benzothiazol-2-amine; 4-Methoxy-6-nitro-benzothiazol-2-ylamine

Database IDs

• CAS Number: 16586-52-0
• MDL Number: MFCD00689530
• PubChem SID: 162097881
• PubChem CID: 815523

CALCULATED PROPERTIES

• Acid pKa: 16.970854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7491258
• LogD (pH = 7.4): 1.7510837
• Log P: 1.7511088
• Molar Refractivity: 55.0903 cm^3
• Polarizability: 21.217005 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Partition Coefficient: 1.612
• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%; 95+%