tert-butyl 1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 290291
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: O=C(N1CCCc2c1cccc2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C14H19NO2/c1-14(2,3)17-13(16)15-10-6-8-11-7-4-5-9-12(11)15/h4-5,7,9H,6,8,10H2,1-3H3
• InChIKey: GVSRWAIRQCMAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: tert-Butyl 3,4-dihydroquinoline-1(2H)-carboxylate

Database IDs

• CAS Number: 123387-53-1
• PubChem SID: 180675822
• PubChem CID: 10633398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2327302
• LogD (pH = 7.4): 3.2327302
• Log P: 3.2327302
• Molar Refractivity: 67.3767 cm^3
• Polarizability: 26.2133 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%