4,6-dimethyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116176
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: n1c(sc2c1c(cc(c2)C)C)NCC1OCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)sc(n2)NCC1CCCO1
• InChI: InChI=1S/C14H18N2OS/c1-9-6-10(2)13-12(7-9)18-14(16-13)15-8-11-4-3-5-17-11/h6-7,11H,3-5,8H2,1-2H3,(H,15,16)
• InChIKey: DXEAUHURDYQICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4,6-dimethyl-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• PubChem SID: 162107053
• PubChem CID: 71300265

CALCULATED PROPERTIES

• Acid pKa: 14.969117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7075236
• LogD (pH = 7.4): 3.7158248
• Log P: 3.7159317
• Molar Refractivity: 75.1329 cm^3
• Polarizability: 29.43953 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.207

Product Information

• Purity: 95+%