cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine hydrochloride

• ChemBase ID: 261956
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C1(CC1)C(c1cc2c(OCCO2)cc1)N.Cl
• Canonical SMILES: NC(c1ccc2c(c1)OCCO2)C1CC1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c13-12(8-1-2-8)9-3-4-10-11(7-9)15-6-5-14-10;/h3-4,7-8,12H,1-2,5-6,13H2;1H
• InChIKey: WNFNACHOWPXSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913036
• PubChem SID: 164317866
• PubChem CID: 45791939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5537006
• LogD (pH = 7.4): -0.7983669
• Log P: 1.4524912
• Molar Refractivity: 57.101 cm^3
• Polarizability: 22.792925 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%