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

• ChemBase ID: 268364
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: n1c2c(sc1C)cc(c(c2)OC)N
• Canonical SMILES: COc1cc2nc(sc2cc1N)C
• InChI: InChI=1S/C9H10N2OS/c1-5-11-7-4-8(12-2)6(10)3-9(7)13-5/h3-4H,10H2,1-2H3
• InChIKey: RHXTVXUTSAGLOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methyl-1,3-benzothiazol-6-amine
• IUPAC Traditional name: 5-methoxy-2-methyl-1,3-benzothiazol-6-amine
• Synonyms: 5-methoxy-2-methyl-1,3-benzothiazol-6-amine

Database IDs

• MDL Number: MFCD00227242
• PubChem SID: 164324274
• PubChem CID: 759779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2321302
• LogD (pH = 7.4): 1.2497102
• Log P: 1.2499393
• Molar Refractivity: 52.733 cm^3
• Polarizability: 21.015085 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%