4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine

• ChemBase ID: 113195
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: n1c(csc1N)c1cc2c(OCCO2)cc1
• Canonical SMILES: Nc1scc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H10N2O2S/c12-11-13-8(6-16-11)7-1-2-9-10(5-7)15-4-3-14-9/h1-2,5-6H,3-4H2,(H2,12,13)
• InChIKey: QNDNSJKGUGRQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-thiazol-2-ylamine; 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 105362-06-9
• MDL Number: MFCD00807205
• PubChem SID: 162097785
• PubChem CID: 616435

CALCULATED PROPERTIES

• Acid pKa: 16.701925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0181818
• LogD (pH = 7.4): 2.0333736
• Log P: 2.0335708
• Molar Refractivity: 61.1617 cm^3
• Polarizability: 24.48685 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Partition Coefficient: 1.683
• Hydrophobicity(logP): 2.328

Product Information

• Purity: 95%; 95+%