4,7-dimethyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 117623
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: n1c(sc2c1c(ccc2C)C)NCC1OCCC1
• Canonical SMILES: Cc1ccc(c2c1sc(n2)NCC1CCCO1)C
• InChI: InChI=1S/C14H18N2OS/c1-9-5-6-10(2)13-12(9)16-14(18-13)15-8-11-4-3-7-17-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: UAZBZVDVOWMBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,7-dimethyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4,7-dimethyl-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• PubChem SID: 162107182
• PubChem CID: 45497520

CALCULATED PROPERTIES

• Acid pKa: 15.309113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6977303
• LogD (pH = 7.4): 3.7156973
• Log P: 3.7159317
• Molar Refractivity: 75.1329 cm^3
• Polarizability: 29.442657 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.131

Product Information

• Purity: 95+%