2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]-6'-carbonitrile hydrochloride

• ChemBase ID: 797102
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: Cl.C12(CC1)c1c(ccc(c1)C#N)CNC2
• Canonical SMILES: N#Cc1ccc2c(c1)C1(CNC2)CC1.Cl
• InChI: InChI=1S/C12H12N2.ClH/c13-6-9-1-2-10-7-14-8-12(3-4-12)11(10)5-9;/h1-2,5,14H,3-4,7-8H2;1H
• InChIKey: MYXHZTCXTNUBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]-6'-carbonitrile hydrochloride
• IUPAC Traditional name: 2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]-6'-carbonitrile hydrochloride
• Synonyms: 2',3'-Dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]-6'-carbonitrile hydrochloride

Database IDs

• CAS Number: 1203682-92-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3635712
• LogD (pH = 7.4): 0.05224861
• Log P: 1.7068272
• Molar Refractivity: 55.4047 cm^3
• Polarizability: 21.36287 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%