2-(2-methanesulfonyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetohydrazide

• ChemBase ID: 234187
• Molecular Formular: C14H21N3O5S
• Molecular Mass: 343.39864
• Monoisotopic Mass: 343.12019179
• SMILES: S(=O)(=O)(N1C(c2c(cc(c(c2)OC)OC)CC1)CC(=O)NN)C
• Canonical SMILES: NNC(=O)CC1c2cc(OC)c(cc2CCN1S(=O)(=O)C)OC
• InChI: InChI=1S/C14H21N3O5S/c1-21-12-6-9-4-5-17(23(3,19)20)11(8-14(18)16-15)10(9)7-13(12)22-2/h6-7,11H,4-5,8,15H2,1-3H3,(H,16,18)
• InChIKey: IBAHFQQQODSARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methanesulfonyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetohydrazide
• IUPAC Traditional name: 2-(2-methanesulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)acetohydrazide
• Synonyms: 2-[6,7-dimethoxy-2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetohydrazide

Database IDs

• CAS Number: 100879-60-5
• MDL Number: MFCD06336104
• PubChem SID: 164290097
• PubChem CID: 4524040

CALCULATED PROPERTIES

• Acid pKa: 12.111737
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.96880573
• LogD (pH = 7.4): -0.96755713
• Log P: -0.96753347
• Molar Refractivity: 85.4694 cm^3
• Polarizability: 33.726894 Å^3
• Polar Surface Area: 110.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.226

Product Information

• Purity: 95%