(1,3-benzothiazol-2-ylmethyl)(methyl)amine

• ChemBase ID: 77101
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: s1c2ccccc2nc1CNC
• Canonical SMILES: CNCc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H10N2S/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-5,10H,6H2,1H3
• InChIKey: XRUPROQYVHMNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-benzothiazol-2-ylmethyl)(methyl)amine; [(1,3-benzothiazol-2-yl)methyl](methyl)amine
• IUPAC Traditional name: (1,3-benzothiazol-2-ylmethyl)(methyl)amine
• Synonyms: (1,3-benzothiazol-2-ylmethyl)methylamine; N-(1,3-Benzothiazol-2-ylmethyl)-N-methylamine; BENZOTHIAZOL-2-YLMETHYL-METHYL-AMINE

Database IDs

• CAS Number: 17681-30-0
• MDL Number: MFCD06738942
• PubChem SID: 162041975
• PubChem CID: 4962626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8432233
• LogD (pH = 7.4): 0.886044
• Log P: 1.744987
• Molar Refractivity: 49.7037 cm^3
• Polarizability: 20.85354 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 1.448

Product Information

• Purity: 95%; 98%