methyl 2-chloro-1,3-benzothiazole-6-carboxylate

• ChemBase ID: 287890
• Molecular Formular: C9H6ClNO2S
• Molecular Mass: 227.66744
• Monoisotopic Mass: 226.98077712
• SMILES: O=C(c1ccc2nc(Cl)sc2c1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)sc(n2)Cl
• InChI: InChI=1S/C9H6ClNO2S/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3
• InChIKey: HSTWZXJDEICJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-1,3-benzothiazole-6-carboxylate
• IUPAC Traditional name: methyl 2-chloro-1,3-benzothiazole-6-carboxylate
• Synonyms: Methyl 2-chlorobenzo[d]thiazole-6-carboxylate

Database IDs

• CAS Number: 90792-69-1
• MDL Number: MFCD13190216
• PubChem SID: 180673421
• PubChem CID: 46911879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0309625
• LogD (pH = 7.4): 3.030963
• Log P: 3.030963
• Molar Refractivity: 54.1799 cm^3
• Polarizability: 22.073755 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%