tert-butyl 4-amino-5,7-dichloro-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 800808
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: c1(cc2c(c(c1)Cl)C(CCN2C(=O)OC(C)(C)C)N)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)N(CCC2N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18Cl2N2O2/c1-14(2,3)20-13(19)18-5-4-10(17)12-9(16)6-8(15)7-11(12)18/h6-7,10H,4-5,17H2,1-3H3
• InChIKey: LDZWNGAENNODAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-5,7-dichloro-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-5,7-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: 4-Amino-5,7-dichloro-3,4-dihydro-2H-quinoline-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 886362-15-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16803238
• LogD (pH = 7.4): 1.5767908
• Log P: 3.0303328
• Molar Refractivity: 80.1157 cm^3
• Polarizability: 31.534264 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%