N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

• ChemBase ID: 42214
• Molecular Formular: C8H12N2S
• Molecular Mass: 168.25928
• Monoisotopic Mass: 168.07211939
• SMILES: n1c(sc2c1CCCC2)NC
• Canonical SMILES: CNc1nc2c(s1)CCCC2
• InChI: InChI=1S/C8H12N2S/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H2,1H3,(H,9,10)
• InChIKey: KKHSFIGAKBKWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• Synonyms: N-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 40534-18-7
• MDL Number: MFCD03848700
• PubChem SID: 162046977
• PubChem CID: 3810359

CALCULATED PROPERTIES

• Acid pKa: 17.81146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2270956
• LogD (pH = 7.4): 2.2474108
• Log P: 2.2476764
• Molar Refractivity: 47.93 cm^3
• Polarizability: 17.558937 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%