2-methylpropyl 2-(2-methylpropoxy)-1,2-dihydroquinoline-1-carboxylate

• ChemBase ID: 145887
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: CC(C)COC1C=Cc2ccccc2N1C(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)N1C(OCC(C)C)C=Cc2c1cccc2)C
• InChI: InChI=1S/C18H25NO3/c1-13(2)11-21-17-10-9-15-7-5-6-8-16(15)19(17)18(20)22-12-14(3)4/h5-10,13-14,17H,11-12H2,1-4H3
• InChIKey: LPBHYOYZZIFCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-(2-methylpropoxy)-1,2-dihydroquinoline-1-carboxylate
• IUPAC Traditional name: 2-methylpropyl 2-(2-methylpropoxy)-2H-quinoline-1-carboxylate
• Synonyms: Isobutyl 1,2-dihydro-2-isobutoxy-1-quinolinecarboxylate; IIDQ; 1-Isobutoxycarbonyl-2-isobutoxy-1,2-dihydroquinoline; 2-Isobutoxy-1-isobutoxycarbonyl-1,2-dihydroquinoline; Isobutyl 2-isobutoxyquinoline-1(2H)-carboxylate; 1-Isobutoxycarbonyl-2-isobutoxy-1,2-dihydroquinoline; 1,2-二氢-2-异丁氧基喹啉-1-甲酸异丁酯; 2-异丁氧基-1-异丁氧羰基-1,2-二氢喹啉; 1,2-二氢-2-异丁氧基-1-喹啉甲酸异丁酯; 1,2-二氢-2-异丁氧基喹啉-1-甲酸异丁酯

Database IDs

• CAS Number: 38428-14-7
• EC Number: 253-925-9
• MDL Number: MFCD00006702
• Beilstein Number: 1543065
• PubChem SID: 162240087; 24881109; 24850726
• PubChem CID: 100621

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.822965
• LogD (pH = 7.4): 4.822965
• Log P: 4.822965
• Molar Refractivity: 87.8032 cm^3
• Polarizability: 34.104233 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142 °C/0.2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.022 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.); n20/D 1.524

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (NT); 95+%; 97%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C18H25NO3

DETAILS

Sigma Aldrich - 178241

Packaging
25 g in glass bottle

Sigma Aldrich - 58625

Other Notes
Coupling reagent for peptide synthesis1