4-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine

• ChemBase ID: 113316
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: n1c(csc1N)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1scc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H8N2O2S/c11-10-12-7(4-15-10)6-1-2-8-9(3-6)14-5-13-8/h1-4H,5H2,(H2,11,12)
• InChIKey: AKVSKDDSOWLASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-amine; 4-(benzo[d][1,3]dioxol-5-yl)thiazol-2-amine; 4-Benzo[1,3]dioxol-5-yl-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD01366560
• PubChem SID: 162097965
• PubChem CID: 727580

CALCULATED PROPERTIES

• Acid pKa: 16.701265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1283011
• LogD (pH = 7.4): 2.1434746
• Log P: 2.1436718
• Molar Refractivity: 55.9712 cm^3
• Polarizability: 22.64666 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Partition Coefficient: 1.793
• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%; 95+%