1-[(3-chlorophenyl)methyl]-1,2,3,4-tetrahydroquinoxaline dihydrochloride

• ChemBase ID: 289925
• Molecular Formular: C15H17Cl3N2
• Molecular Mass: 331.66788
• Monoisotopic Mass: 330.04573159
• SMILES: Clc1cc(CN2CCNc3c2cccc3)ccc1.Cl.Cl
• Canonical SMILES: Clc1cccc(c1)CN1CCNc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C15H15ClN2.2ClH/c16-13-5-3-4-12(10-13)11-18-9-8-17-14-6-1-2-7-15(14)18;;/h1-7,10,17H,8-9,11H2;2*1H
• InChIKey: OLUVCWWYSCGMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-1,2,3,4-tetrahydroquinoxaline dihydrochloride
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-quinoxaline dihydrochloride
• Synonyms: 1-(3-Chlorobenzyl)-1,2,3,4-tetrahydroquinoxaline dihydrochloride

Database IDs

• CAS Number: 1416352-00-5
• PubChem SID: 180675456
• PubChem CID: 56924262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6607287
• LogD (pH = 7.4): 3.7103891
• Log P: 3.7110608
• Molar Refractivity: 78.1288 cm^3
• Polarizability: 28.859566 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%