tert-butyl 5-nitro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 293603
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: O=C(N1Cc2c(c([N+](=O)[O-])ccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C14H18N2O4/c1-14(2,3)20-13(17)15-8-7-11-10(9-15)5-4-6-12(11)16(18)19/h4-6H,7-9H2,1-3H3
• InChIKey: ORPORWAVIMUALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-nitro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-Butyl 5-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate; 5-NITRO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 397864-14-1
• MDL Number: MFCD01320516
• PubChem SID: 180679134
• PubChem CID: 46835652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7946603
• LogD (pH = 7.4): 2.7946603
• Log P: 2.7946603
• Molar Refractivity: 73.9312 cm^3
• Polarizability: 28.1306 Å^3
• Polar Surface Area: 72.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%