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

• ChemBase ID: 254675
• Molecular Formular: C9H11Cl2NO2
• Molecular Mass: 236.09514
• Monoisotopic Mass: 235.01668396
• SMILES: c1c2c(cc(c1N)Cl)OCCCO2.Cl
• Canonical SMILES: Nc1cc2OCCCOc2cc1Cl.Cl
• InChI: InChI=1S/C9H10ClNO2.ClH/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8;/h4-5H,1-3,11H2;1H
• InChIKey: DLRLKUOINAWJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-amine hydrochloride
• IUPAC Traditional name: 8-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-amine hydrochloride
• Synonyms: 8-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-amine hydrochloride

Database IDs

• MDL Number: MFCD09971354
• PubChem SID: 164310585
• PubChem CID: 43810489

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3198233
• LogD (pH = 7.4): 1.3214362
• Log P: 1.3214568
• Molar Refractivity: 51.386 cm^3
• Polarizability: 19.526287 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.974

Product Information

• Purity: 95%