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

• ChemBase ID: 33909
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: C(=O)(C1NCc2c(C1)cc(c(c2)OC)OC)NN
• Canonical SMILES: NNC(=O)C1NCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C12H17N3O3/c1-17-10-4-7-3-9(12(16)15-13)14-6-8(7)5-11(10)18-2/h4-5,9,14H,3,6,13H2,1-2H3,(H,15,16)
• InChIKey: LOEGUZIBGCGRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
• IUPAC Traditional name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
• Synonyms: 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide

Database IDs

• MDL Number: MFCD07184019
• PubChem SID: 160997216
• PubChem CID: 5200419

CALCULATED PROPERTIES

• Acid pKa: 12.1798525
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.211521
• LogD (pH = 7.4): -0.5571986
• Log P: -0.15733808
• Molar Refractivity: 67.6782 cm^3
• Polarizability: 26.177008 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false