2-(azidomethyl)-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 242608
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: [N+](=[N-])=NCC1Oc2c(OC1)cccc2
• Canonical SMILES: [N-]=[N+]=NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C9H9N3O2/c10-12-11-5-7-6-13-8-3-1-2-4-9(8)14-7/h1-4,7H,5-6H2
• InChIKey: AOQZJEWCWSLOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azidomethyl)-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 2-(azidomethyl)-2,3-dihydro-1,4-benzodioxine
• Synonyms: 2-(azidomethyl)-2,3-dihydro-1,4-benzodioxine

Database IDs

• MDL Number: MFCD14652590
• PubChem SID: 164298518
• PubChem CID: 15727561

CALCULATED PROPERTIES

• Acid pKa: 19.58126
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5623422
• LogD (pH = 7.4): 1.5623422
• Log P: 1.6763878
• Molar Refractivity: 49.2704 cm^3
• Polarizability: 18.776438 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.258

Product Information

• Purity: 95%