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[ CAS No. 1732-08-7 ] {[proInfo.proName]}

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Chemical Structure| 1732-08-7
Chemical Structure| 1732-08-7
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Product Details of [ 1732-08-7 ]

CAS No. :1732-08-7 MDL No. :MFCD00008470
Formula : C9H16O4 Boiling Point : -
Linear Structure Formula :(CH2)5(CO2CH3)2 InChI Key :SHWINQXIGSEZAP-UHFFFAOYSA-N
M.W : 188.22 Pubchem ID :74416
Synonyms :

Calculated chemistry of [ 1732-08-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.95
TPSA : 52.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.35
Solubility : 8.44 mg/ml ; 0.0448 mol/l
Class : Very soluble
Log S (Ali) : -2.09
Solubility : 1.54 mg/ml ; 0.00817 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.64 mg/ml ; 0.00873 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.68

Safety of [ 1732-08-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1732-08-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1732-08-7 ]

[ 1732-08-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 111-16-0 ]
  • [ 1732-08-7 ]
  • [ 20291-40-1 ]
YieldReaction ConditionsOperation in experiment
68% With hydrogenchloride; In methanol; ethyl acetate; A. Methyl hydrogen pimelate (7) A mixture of pimelic acid (15) (75.1 g, 0.47 mol), dimethyl pimelate (50.1 g, 0.27 mol), hydrochloric acid (8 mL, 0.1 mol), methanol (25 mL, 0.62 mol) and di-n-butyl ether (20 mL) was heated (oil bath: 100-110 C.) under N2 overnight. After cooling to room temperature, EtOAc (200 mL) was added and the mixture was washed with water (2*100 mL), saturated NaCl (2*100 mL) and dried (Na2 SO4). The crude oil was fractionally distilled (vigreux, 125-130 C., 0.7 mm Hg) to provide a clear oil (55.5 g, 68%, purity?95%. Based on NMR analysis, the clear oil was determined to be methyl hydrogen pimelate (7) (1 H NMR)): TLC (SiO2, MeOH/EtOAc/hexane (2:8:15, v/v)) Rf =0.25-0.34; 1 H NMR (300 MHz, CDCl3) δ3.67 (s, 3 H), 2.40-2.28 (m, 4 H), 1.72-1.58 (m, 4 H), 1.45-1.32 (m, 2 H).
  • 2
  • [ 1732-08-7 ]
  • [ 20291-40-1 ]
YieldReaction ConditionsOperation in experiment
40% General procedure: A solution of KOH (5.87 g, 104.65 mmol) in MeOH (150 ml) was added to dimethyl glutarate (13.15 g, 90 mmol), and the mixture was stirred for 4 h at rt. The solvent was then removed, and Et2O (100 ml) and H2O (200 ml) were added. The organic layer was separated, washed with brine, dried (MgSO4), and concentrated under reduced pressure to afford 3a as a yellow oil (4.61 g, 32%). The aqueous layer was acidified with concentrated HCl to pH 3, and extracted with Et2O (3 × 100 ml). The combined organic phase was washed with brine (3 × 100 ml) and dried (MgSO4). The solvent was removed to give a mixture of a white solid and an oil. Filtration and concentration in vacuum and purification with silica gel column chromatography gave 5.79 g (44%) of 4a as a colorless oil.
38% With potassium hydroxide; In methanol; at 0 - 20℃; for 4h; 5.1.2 7-Methoxy-7-oxoheptanoic acid (84) A solution of KOH (5.87 g, 104.65 mmol) in CH3OH (150 ml) was added dropwise to dimethyl heptanedioate 82 (16.94 g, 90 mmol) at 0 C. The reaction mixture was allowed to be stirred for 4 h at room temperature. After removal of the solvent under reduced pressure, Et2O (100 ml) and H2O (200 ml) were added and the organic phase was concentrated to give 82 as yellow oil (5.08 g, 30%). The aqueous phase was acidified to pH 3 by concentrated HCl and extracted with Et2O (100 ml * 3). The combined organic layer was washed with brine (100 ml * 3) and dried over MgSO4. The solvent was concentrated in vacuum. Filtration and purification with silica gel column chromatography gave 5.96 g (38%) of compound 84 as colorless oil. ESI-MS m/z: 173.3 [M-H]-; 1H NMR (DMSO-d6) δ 1.23-1.31 (m, 4H), 1.44-1.57 (m, 4H), 2.19 (t, J = 7.2 Hz, 2H), 2.29 (t, J = 7.2 Hz, 2H), 3.58 (s, 3H), 11.97 (s, 1H). The synthetic procedures of compounds 85 were the same as that described above.
  • 3
  • [ 67-56-1 ]
  • [ 111-16-0 ]
  • [ 1732-08-7 ]
  • [ 20291-40-1 ]
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