2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine hydrochloride

• ChemBase ID: 280807
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C1(CC1N)c1cc2c(OCCO2)cc1.Cl
• Canonical SMILES: NC1CC1c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c12-9-6-8(9)7-1-2-10-11(5-7)14-4-3-13-10;/h1-2,5,8-9H,3-4,6,12H2;1H
• InChIKey: JWSPOMRPAFEFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine hydrochloride
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20441597
• PubChem SID: 180666338
• PubChem CID: 54595376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1473956
• LogD (pH = 7.4): -1.3134522
• Log P: 0.852015
• Molar Refractivity: 52.654 cm^3
• Polarizability: 20.87636 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%