tert-butyl N-[(4-hydroxy-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate

• ChemBase ID: 274128
• Molecular Formular: C17H26N2O5
• Molecular Mass: 338.39874
• Monoisotopic Mass: 338.18417194
• SMILES: c12c(NCC(C2O)CNC(=O)OC(C)(C)C)cc(cc1OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)NCC(C2O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O5/c1-17(2,3)24-16(21)19-9-10-8-18-12-6-11(22-4)7-13(23-5)14(12)15(10)20/h6-7,10,15,18,20H,8-9H2,1-5H3,(H,19,21)
• InChIKey: BPCHRBJPWRQOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-hydroxy-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-hydroxy-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(4-hydroxy-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate

Database IDs

• MDL Number: MFCD18838738
• PubChem SID: 164330038
• PubChem CID: 54593036

CALCULATED PROPERTIES

• Acid pKa: 13.859643
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.99935985
• LogD (pH = 7.4): 1.000459
• Log P: 1.0004731
• Molar Refractivity: 91.0755 cm^3
• Polarizability: 34.912487 Å^3
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.109

Product Information

• Purity: 95%