tert-butyl N-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate

• ChemBase ID: 274628
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: c1(c(c(cc2c1CCNC2)OC)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COc1c(OC)cc2c(c1NC(=O)OC(C)(C)C)CCNC2
• InChI: InChI=1S/C16H24N2O4/c1-16(2,3)22-15(19)18-13-11-6-7-17-9-10(11)8-12(20-4)14(13)21-5/h8,17H,6-7,9H2,1-5H3,(H,18,19)
• InChIKey: UAUKNFNUULBRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate
• Synonyms: tert-butyl N-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate

Database IDs

• MDL Number: MFCD18838917
• PubChem SID: 164330538
• PubChem CID: 54593290

CALCULATED PROPERTIES

• Acid pKa: 12.10939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8721877
• LogD (pH = 7.4): 0.5973863
• Log P: 2.1671019
• Molar Refractivity: 85.8342 cm^3
• Polarizability: 32.71776 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.012

Product Information

• Purity: 95%