5-chloro-6-methoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 14881
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: c12c(cc(c(c1)OC)Cl)nc(s2)N
• Canonical SMILES: COc1cc2sc(nc2cc1Cl)N
• InChI: InChI=1S/C8H7ClN2OS/c1-12-6-3-7-5(2-4(6)9)11-8(10)13-7/h2-3H,1H3,(H2,10,11)
• InChIKey: WSLXLABOEWJWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-methoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-chloro-6-methoxy-1,3-benzothiazol-2-amine
• Synonyms: 5-Chloro-6-methoxy-benzothiazol-2-ylamine; 5-chloro-6-methoxybenzo[d]thiazol-2-amine

Database IDs

• CAS Number: 74821-70-8
• MDL Number: MFCD04113994
• PubChem SID: 160978188
• PubChem CID: 945354

CALCULATED PROPERTIES

• Acid pKa: 16.520536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3606572
• LogD (pH = 7.4): 2.414435
• Log P: 2.4151692
• Molar Refractivity: 52.5704 cm^3
• Polarizability: 21.172709 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false