2-benzyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide

• ChemBase ID: 266155
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: N1(C(C(=O)NN)Cc2c(C1)cccc2)Cc1ccccc1
• Canonical SMILES: NNC(=O)C1Cc2ccccc2CN1Cc1ccccc1
• InChI: InChI=1S/C17H19N3O/c18-19-17(21)16-10-14-8-4-5-9-15(14)12-20(16)11-13-6-2-1-3-7-13/h1-9,16H,10-12,18H2,(H,19,21)
• InChIKey: MTDRXNJHYAJIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
• IUPAC Traditional name: 2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
• Synonyms: 2-benzyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide

Database IDs

• MDL Number: MFCD15209599
• PubChem SID: 164322065
• PubChem CID: 47002604

CALCULATED PROPERTIES

• Acid pKa: 12.76166
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6013479
• LogD (pH = 7.4): 2.0677886
• Log P: 2.2655256
• Molar Refractivity: 84.6591 cm^3
• Polarizability: 32.57321 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.302

Product Information

• Purity: 95%