tert-butyl 4-amino-7,8-dichloro-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 800832
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: c1(c(c2c(cc1)C(CCN2C(=O)OC(C)(C)C)N)Cl)Cl
• Canonical SMILES: O=C(N1CCC(c2c1c(Cl)c(cc2)Cl)N)OC(C)(C)C
• InChI: InChI=1S/C14H18Cl2N2O2/c1-14(2,3)20-13(19)18-7-6-10(17)8-4-5-9(15)11(16)12(8)18/h4-5,10H,6-7,17H2,1-3H3
• InChIKey: DDESUWWHKNTWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-7,8-dichloro-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-7,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: tert-butyl 4-amino-7,8-dichloro-3,4-dihydroquinoline-1(2H)-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11587519
• LogD (pH = 7.4): 1.4020443
• Log P: 3.0303328
• Molar Refractivity: 80.1157 cm^3
• Polarizability: 31.569172 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%