N-ethyl-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 229944
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: n1c(sc2c1c(ccc2)C)NCC
• Canonical SMILES: CCNc1sc2c(n1)c(C)ccc2
• InChI: InChI=1S/C10H12N2S/c1-3-11-10-12-9-7(2)5-4-6-8(9)13-10/h4-6H,3H2,1-2H3,(H,11,12)
• InChIKey: GZEPBFKXMZBPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-ethyl-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: Ethyl-(4-methyl-benzothiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD03653077
• PubChem SID: 164285854
• PubChem CID: 2376040

CALCULATED PROPERTIES

• Acid pKa: 16.356697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.135126
• LogD (pH = 7.4): 3.1406581
• Log P: 3.1407292
• Molar Refractivity: 56.5856 cm^3
• Polarizability: 22.203056 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.655

Product Information

• Purity: 95%