7-chloro-4-methoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 116257
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: c12c(sc(n1)N)c(ccc2OC)Cl
• Canonical SMILES: COc1ccc(c2c1nc(s2)N)Cl
• InChI: InChI=1S/C8H7ClN2OS/c1-12-5-3-2-4(9)7-6(5)11-8(10)13-7/h2-3H,1H3,(H2,10,11)
• InChIKey: CLFYPDRIWLKZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 7-chloro-4-methoxy-1,3-benzothiazol-2-amine
• Synonyms: 7-Chloro-4-methoxy-benzothiazol-2-ylamine

Database IDs

• CAS Number: 67618-12-6
• MDL Number: MFCD09743170
• PubChem SID: 162100966
• PubChem CID: 13666713

CALCULATED PROPERTIES

• Acid pKa: 17.121264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.410044
• LogD (pH = 7.4): 2.4151044
• Log P: 2.4151692
• Molar Refractivity: 52.5704 cm^3
• Polarizability: 21.176552 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.193

Product Information

• Purity: 95+%