2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine hydrochloride

• ChemBase ID: 31735
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: c12c(cc(cc1Cl)CCN)OCCO2.Cl
• Canonical SMILES: NCCc1cc2OCCOc2c(c1)Cl.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c11-8-5-7(1-2-12)6-9-10(8)14-4-3-13-9;/h5-6H,1-4,12H2;1H
• InChIKey: JOGDEGREPKXWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine hydrochloride
• Synonyms: 2-(8-Chloro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethylamine hydrochloride; 2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD08262832
• PubChem SID: 160995042
• PubChem CID: 16341052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5039358
• LogD (pH = 7.4): -0.7833749
• Log P: 1.5048527
• Molar Refractivity: 55.0486 cm^3
• Polarizability: 21.67485 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.141

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl