6,7-dimethoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 274625
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1([N+](=O)[O-])c(c(cc2c1CCNC2)OC)OC
• Canonical SMILES: COc1cc2CNCCc2c(c1OC)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O4/c1-16-9-5-7-6-12-4-3-8(7)10(13(14)15)11(9)17-2/h5,12H,3-4,6H2,1-2H3
• InChIKey: IRMDQYGUJAOOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6,7-dimethoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD18838915
• PubChem SID: 164330535
• PubChem CID: 54593287

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7135199
• LogD (pH = 7.4): -0.10222426
• Log P: 1.1961248
• Molar Refractivity: 62.8667 cm^3
• Polarizability: 23.526297 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.995

Product Information

• Purity: 95%