3,5-dihydro-2H-1,4-benzodioxepin-7-amine

• ChemBase ID: 37024
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1cc(cc2c1OCCOC2)N
• Canonical SMILES: Nc1ccc2c(c1)COCCO2
• InChI: InChI=1S/C9H11NO2/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5H,3-4,6,10H2
• InChIKey: JWPYABHZFAZDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydro-2H-1,4-benzodioxepin-7-amine
• IUPAC Traditional name: 3,5-dihydro-2H-1,4-benzodioxepin-7-amine
• Synonyms: 2,3-Dihydro-5H-1,4-benzodioxepin-7-amine

Database IDs

• MDL Number: MFCD12028070
• PubChem SID: 161000331
• PubChem CID: 25220439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61695415
• LogD (pH = 7.4): 0.6898856
• Log P: 0.6909004
• Molar Refractivity: 46.8197 cm^3
• Polarizability: 17.627779 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false