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

• ChemBase ID: 229829
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: c1(nc2c(s1)cccc2)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C12H14N2OS/c1-2-6-11-10(5-1)14-12(16-11)13-8-9-4-3-7-15-9/h1-2,5-6,9H,3-4,7-8H2,(H,13,14)
• InChIKey: ZBYZZQOXZMQOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD03955628
• PubChem SID: 164285739
• PubChem CID: 3761548

CALCULATED PROPERTIES

• Acid pKa: 14.497598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6861498
• LogD (pH = 7.4): 2.6890519
• Log P: 2.6890888
• Molar Refractivity: 65.0505 cm^3
• Polarizability: 25.91712 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.088

Product Information

• Purity: 95%