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

• ChemBase ID: 799382
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1cc2c(cc1)C(CCN2C(=O)OC(C)(C)C)N
• Canonical SMILES: O=C(N1CCC(c2c1cccc2)N)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-9-8-11(15)10-6-4-5-7-12(10)16/h4-7,11H,8-9,15H2,1-3H3
• InChIKey: SBMGKXNAGCGTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: 4-Amino-3,4-dihydro-2H-quinoline-1-carboxylic acid tert-butyl ester; tert-butyl 4-amino-3,4-dihydroquinoline-1(2H)-carboxylate

Database IDs

• CAS Number: 944906-95-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1203568
• LogD (pH = 7.4): 0.07020897
• Log P: 1.8222433
• Molar Refractivity: 70.5061 cm^3
• Polarizability: 27.737686 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%