6-methyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 118166
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: c1(nc2c(s1)cc(cc2)C)NCC1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)NCC1CCCO1
• InChI: InChI=1S/C13H16N2OS/c1-9-4-5-11-12(7-9)17-13(15-11)14-8-10-3-2-6-16-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,15)
• InChIKey: VIXXHXJZILUBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-methyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-methyl-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986965
• PubChem SID: 162090029
• PubChem CID: 43969131

CALCULATED PROPERTIES

• Acid pKa: 14.553712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1979444
• LogD (pH = 7.4): 3.2024524
• Log P: 3.2025104
• Molar Refractivity: 70.0917 cm^3
• Polarizability: 27.677677 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.874

Product Information

• Purity: 95+%