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

• ChemBase ID: 274126
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: c12C(C(CNc1cccc2)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CNc2c(C1O)cccc2
• InChI: InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-9-10-8-16-12-7-5-4-6-11(12)13(10)18/h4-7,10,13,16,18H,8-9H2,1-3H3,(H,17,19)
• InChIKey: OTYUFWIETPQGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838736
• PubChem SID: 164330036
• PubChem CID: 54593034

CALCULATED PROPERTIES

• Acid pKa: 14.091127
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3077546
• LogD (pH = 7.4): 1.3157132
• Log P: 1.3158157
• Molar Refractivity: 78.1491 cm^3
• Polarizability: 29.837725 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.549

Product Information

• Purity: 95%