6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 261329
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1(C(=O)N)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N
• InChI: InChI=1S/C12H16N2O3/c1-16-10-5-8-3-4-14(12(13)15)7-9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3,(H2,13,15)
• InChIKey: JDHYQKPDXXUSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

Database IDs

• MDL Number: MFCD01717486
• PubChem SID: 164317239
• PubChem CID: 3029037

CALCULATED PROPERTIES

• Acid pKa: 15.38776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53253734
• LogD (pH = 7.4): 0.53253734
• Log P: 0.53253734
• Molar Refractivity: 63.7846 cm^3
• Polarizability: 24.36545 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.103

Product Information

• Purity: 95%