N-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 44371
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: c1(nc2c(s1)cccc2)NC
• Canonical SMILES: CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C8H8N2S/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H,9,10)
• InChIKey: QVKPPRYUGJFISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-methyl-1,3-benzothiazol-2-amine
• Synonyms: N-Methyl-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 16954-69-1
• MDL Number: MFCD00035877
• PubChem SID: 162049134
• PubChem CID: 28160

CALCULATED PROPERTIES

• Acid pKa: 16.37867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2673337
• LogD (pH = 7.4): 2.27046
• Log P: 2.2705
• Molar Refractivity: 46.7958 cm^3
• Polarizability: 18.59494 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%