ethyl N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)carbamate

• ChemBase ID: 811963
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1(cc2c(cc1)CCNC2=O)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)C(=O)NCC2
• InChI: InChI=1S/C12H14N2O3/c1-2-17-12(16)14-9-4-3-8-5-6-13-11(15)10(8)7-9/h3-4,7H,2,5-6H2,1H3,(H,13,15)(H,14,16)
• InChIKey: VDZLOVMXXYFJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)carbamate
• IUPAC Traditional name: ethyl N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamate
• Synonyms: 7-ETHOXYCARBONYLAMINO-1-OXO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE

Database IDs

• CAS Number: 885273-79-0

CALCULATED PROPERTIES

• Acid pKa: 12.871339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.30126
• LogD (pH = 7.4): 1.3012588
• Log P: 1.3012601
• Molar Refractivity: 64.5779 cm^3
• Polarizability: 23.562841 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%