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

• ChemBase ID: 279649
• Molecular Formular: C12H10N2OS
• Molecular Mass: 230.2856
• Monoisotopic Mass: 230.05138395
• SMILES: c1(nc2c(s1)cccc2)NCc1occc1
• Canonical SMILES: c1coc(c1)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C12H10N2OS/c1-2-6-11-10(5-1)14-12(16-11)13-8-9-4-3-7-15-9/h1-7H,8H2,(H,13,14)
• InChIKey: UASYKADDHTUIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: N-(2-furylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD00454904
• PubChem SID: 164335559
• PubChem CID: 944851

CALCULATED PROPERTIES

• Acid pKa: 13.69275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0524328
• LogD (pH = 7.4): 3.0551841
• Log P: 3.0552197
• Molar Refractivity: 63.7993 cm^3
• Polarizability: 25.042692 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.251

Product Information

• Purity: 95%