5-methoxy-2-methyl-1,3-benzothiazole

• ChemBase ID: 295836
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: Cc1nc2cc(ccc2s1)OC
• Canonical SMILES: COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C9H9NOS/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3
• InChIKey: SAQMNBWVOKYKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 5-methoxy-2-methyl-1,3-benzothiazole
• Synonyms: 5-Methoxy-2-methylbenzothiazole; 5-甲氧基-2-甲基苯噻唑

Database IDs

• CAS Number: 2941-69-7
• EC Number: 220-929-7
• MDL Number: MFCD00082664
• Beilstein Number: 124232
• PubChem SID: 180681367
• PubChem CID: 76252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0753865
• LogD (pH = 7.4): 2.0788212
• Log P: 2.0788653
• Molar Refractivity: 48.0326 cm^3
• Polarizability: 19.89208 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38°C
• Refractive Index: 1.6100

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%