1-(2H-1,3-benzodioxol-5-yl)cyclopropan-1-amine hydrochloride

• ChemBase ID: 240933
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C1(CC1)(c1cc2c(OCO2)cc1)N.Cl
• Canonical SMILES: NC1(CC1)c1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c11-10(3-4-10)7-1-2-8-9(5-7)13-6-12-8;/h1-2,5H,3-4,6,11H2;1H
• InChIKey: CXDLZZRWIVHMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)cyclopropan-1-amine hydrochloride
• Synonyms: 1-(2H-1,3-benzodioxol-5-yl)cyclopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22392234
• PubChem SID: 164296843
• PubChem CID: 71756662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8762565
• LogD (pH = 7.4): -0.9365768
• Log P: 1.111581
• Molar Refractivity: 47.3991 cm^3
• Polarizability: 19.107775 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.403

Product Information

• Purity: 95%