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

• ChemBase ID: 14056
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c12c(cc(cc2)OC)nc(s1)N
• Canonical SMILES: COc1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)
• InChIKey: OMIHQJBWAPWLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-methoxy-1,3-benzothiazol-2-amine
• Synonyms: 5-methoxybenzo[d]thiazol-2-amine; 5-Methoxy-1,3-benzothiazole-2-amine; 2-Amino-5-methoxy-1,3-benzothiazole; 5-Methoxy-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 54346-87-1
• MDL Number: MFCD00464314
• PubChem SID: 160977363
• PubChem CID: 41055

CALCULATED PROPERTIES

• Acid pKa: 16.484663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7105341
• LogD (pH = 7.4): 1.8096876
• Log P: 1.8111246
• Molar Refractivity: 47.7656 cm^3
• Polarizability: 19.259054 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%