1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)azetidin-3-amine

• ChemBase ID: 243909
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: S(=O)(=O)(N1CC(C1)N)c1cc2c(OCCO2)cc1
• Canonical SMILES: NC1CN(C1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H14N2O4S/c12-8-6-13(7-8)18(14,15)9-1-2-10-11(5-9)17-4-3-16-10/h1-2,5,8H,3-4,6-7,12H2
• InChIKey: QXLPIDJCHJYKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)azetidin-3-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)azetidin-3-amine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)azetidin-3-amine

Database IDs

• MDL Number: MFCD18616785
• PubChem SID: 164299819
• PubChem CID: 63767552

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.181958
• LogD (pH = 7.4): -1.6942488
• Log P: -0.36898044
• Molar Refractivity: 64.6177 cm^3
• Polarizability: 26.309143 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.233

Product Information

• Purity: 95%