2-cyclopropyl-2,3-dihydro-1H-isoindol-4-amine dihydrochloride

• ChemBase ID: 247702
• Molecular Formular: C11H16Cl2N2
• Molecular Mass: 247.16414
• Monoisotopic Mass: 246.06905388
• SMILES: N1(Cc2c(C1)cccc2N)C1CC1.Cl.Cl
• Canonical SMILES: Nc1cccc2c1CN(C2)C1CC1.Cl.Cl
• InChI: InChI=1S/C11H14N2.2ClH/c12-11-3-1-2-8-6-13(7-10(8)11)9-4-5-9;;/h1-3,9H,4-7,12H2;2*1H
• InChIKey: GQIUIIYCIZEKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-2,3-dihydro-1H-isoindol-4-amine dihydrochloride
• IUPAC Traditional name: 2-cyclopropyl-1,3-dihydroisoindol-4-amine dihydrochloride
• Synonyms: 2-cyclopropyl-2,3-dihydro-1H-isoindol-4-amine dihydrochloride

Database IDs

• PubChem SID: 164303612
• PubChem CID: 71758285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8404095
• LogD (pH = 7.4): -0.19985017
• Log P: 1.3025085
• Molar Refractivity: 55.0669 cm^3
• Polarizability: 20.757395 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.749

Product Information

• Purity: 95%