[2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanamine

• ChemBase ID: 810839
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: NCc1nc(sc1)c1cc2c(OCO2)cc1
• Canonical SMILES: NCc1csc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10N2O2S/c12-4-8-5-16-11(13-8)7-1-2-9-10(3-7)15-6-14-9/h1-3,5H,4,6,12H2
• InChIKey: YCINRROQYDVPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanamine
• IUPAC Traditional name: [2-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanamine
• Synonyms: C-(2-BENZO[1,3]DIOXOL-5-YL-THIAZOL-4-YL)-METHYLAMINE

Database IDs

• CAS Number: 885279-79-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0859432
• LogD (pH = 7.4): 0.5766188
• Log P: 1.4872826
• Molar Refractivity: 70.0861 cm^3
• Polarizability: 24.213179 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%