2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride

• ChemBase ID: 291816
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: Cl.Nc1cc2c(OCCO2)cc1
• Canonical SMILES: Nc1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c9-6-1-2-7-8(5-6)11-4-3-10-7;/h1-2,5H,3-4,9H2;1H
• InChIKey: JOJCJWOSSAPNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
• Synonyms: 2,3-Dihydrobenzo[b][1,4]dioxin-6-amine hydrochloride

Database IDs

• CAS Number: 801316-07-4
• MDL Number: MFCD07282613
• PubChem SID: 180677347
• PubChem CID: 12208841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6107293
• LogD (pH = 7.4): 0.65683144
• Log P: 0.6574524
• Molar Refractivity: 41.7158 cm^3
• Polarizability: 15.781743 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%