N-(oxan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

• ChemBase ID: 242223
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: C(=O)(C1NCc2c(C1)cccc2)NC1CCOCC1.Cl
• Canonical SMILES: O=C(C1NCc2c(C1)cccc2)NC1CCOCC1.Cl
• InChI: InChI=1S/C15H20N2O2.ClH/c18-15(17-13-5-7-19-8-6-13)14-9-11-3-1-2-4-12(11)10-16-14;/h1-4,13-14,16H,5-10H2,(H,17,18);1H
• InChIKey: QOLVMAFMHYFBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(oxan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride
• Synonyms: N-(oxan-4-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22566004
• PubChem SID: 164298133
• PubChem CID: 71756964

CALCULATED PROPERTIES

• Acid pKa: 15.426365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6780343
• LogD (pH = 7.4): 0.04313777
• Log P: 0.6393423
• Molar Refractivity: 73.6399 cm^3
• Polarizability: 28.864653 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 0.11

Product Information

• Purity: 95%