6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 249971
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: c1(c(cc2c(c1)CCNC2)OCC)OCC.Cl
• Canonical SMILES: CCOc1cc2CNCCc2cc1OCC.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-3-15-12-7-10-5-6-14-9-11(10)8-13(12)16-4-2;/h7-8,14H,3-6,9H2,1-2H3;1H
• InChIKey: GXDZORNOMJIKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• CAS Number: 63905-65-7
• MDL Number: MFCD01717445
• PubChem SID: 164305881
• PubChem CID: 16232236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.112663
• LogD (pH = 7.4): 0.27902514
• Log P: 1.9697565
• Molar Refractivity: 65.0392 cm^3
• Polarizability: 25.287125 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 2.311

Product Information

• Purity: 95%
• Salt Data: HCl