tert-butyl 8-formyl-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 238302
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)OC(C)(C)C)c2c(C=O)cccc2CCC1
• Canonical SMILES: O=Cc1cccc2c1N(CCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-9-5-8-11-6-4-7-12(10-17)13(11)16/h4,6-7,10H,5,8-9H2,1-3H3
• InChIKey: BGFUVUJVZGQYNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 8-formyl-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 8-formyl-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: tert-butyl 8-formyl-1,2,3,4-tetrahydroquinoline-1-carboxylate

Database IDs

• MDL Number: MFCD22378599
• PubChem SID: 164294212
• PubChem CID: 23498609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9452326
• LogD (pH = 7.4): 2.9452326
• Log P: 2.9452326
• Molar Refractivity: 73.9607 cm^3
• Polarizability: 28.114183 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%