(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

• ChemBase ID: 31540
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c12c(cc(cc1Cl)CN)OCCCO2
• Canonical SMILES: NCc1cc2OCCCOc2c(c1)Cl
• InChI: InChI=1S/C10H12ClNO2/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-5H,1-3,6,12H2
• InChIKey: KEKKRAXNERZNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
• IUPAC Traditional name: (9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
• Synonyms: C-(9-Chloro-3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-methylamine

Database IDs

• MDL Number: MFCD07364065
• PubChem SID: 160994847
• PubChem CID: 4962737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6903524
• LogD (pH = 7.4): -0.6105018
• Log P: 1.2761512
• Molar Refractivity: 55.159 cm^3
• Polarizability: 21.747616 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false