[ CAS No. 1469894-57-2 ] {[proInfo.proName]}

Name: 1469894-57-2|7-(tert-Butoxy)-7-oxoheptanoic acid|98%
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SKU: A430437
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3d Animation Molecule Structure of 1469894-57-2

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Quality Control of [ 1469894-57-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1469894-57-2 ]

SDS Specification

Alternatived Products of [ 1469894-57-2 ]

Product Details of [ 1469894-57-2 ]

CAS No. :	1469894-57-2	MDL No. :	MFCD30720967
Formula :	C₁₁H₂₀O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUTDCEYUFAPSIR-UHFFFAOYSA-N
M.W :	216.27	Pubchem ID :	21999792
Synonyms :

Calculated chemistry of [ 1469894-57-2 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.09
TPSA :	63.6 Å²

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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.58 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-2.74
Solubility :	0.39 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.41 mg/ml ; 0.00653 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.03

Safety of [ 1469894-57-2 ]

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 [ 1469894-57-2 ]

* 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.

Upstream synthesis route of [ 1469894-57-2 ]
Downstream synthetic route of [ 1469894-57-2 ]

[ 1469894-57-2 ] Synthesis Path-Upstream 1~1

1
[ 111-16-0 ]
[ 75-65-0 ]
[ 1469894-57-2 ]

Yield	Reaction Conditions	Operation in experiment
19%	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 18 h;	Pimelic acid (1.56 mL, 12.5 mmol), 2-methyl-2-propanol (14.9 mL, 156.3 mmol), EDCI (2.4 g, 12.5 mmol) and DMAP (1.53 g, 12.5 mmol) were dissolved in DCM (15 mL). The reaction was stirred at r.t. for 18 hours. The reaction mixture was diluted with ether (60 mL) and washed with 0.01 N aqueous HCI and water. The organic phase was then dried over MgS0₄ and the solvent was removed in vacuo. The crude product was purified by column chromatography using 1 :1 EtOAc:PE to give 7-(te if-butoxy)-7-oxoheptanoic acid (0.52 g, 2.42 mmol, 19percent) as a colourless oil. ¹H NMR (400 MHz, DMSO-d₆) δ ppm 12.42 (br s, 1 H), 2.18 (q, J = 7.4 Hz, 4H), 1.54-1.43 (m, 4H), 1.40 (s, 9H), 1.32-1.22 (m, 2H)

Reference： [1] Patent: WO2017/212329, 2017, A1, . Location in patent: Page/Page column 29; 81

[ 1469894-57-2 ] Synthesis Path-Downstream 1~11

1
[ 183067-65-4 ]
[ 1469894-57-2 ]
[ 1469894-64-1 ]

Yield	Reaction Conditions	Operation in experiment
98%	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃;	<strong>[1469894-57-2]7-tert-butoxy-7-oxoheptanoic acid</strong> (0.036 g, 0.168 mmol, 1.2 equiv) was dissolved in THF (2.8 ml, 0.05M), after which was added EDCI (0.032 g, 0.168 mmol, 1.2 equiv), Hunig?s base (0.03ml, 0.168 mmol, 1.2 equiv) and DMAP (0.0017 g, 0.014 mmol, 0.1 equiv). To this solution was added compound 2 (0.08g, 0.14 mmol, 1.0 equiv) and the mixture was stirred overnight. The reaction mixture was washed with 1N HCl and extracted into ethyl acetate. The ethyl acetate layer was dried over sodium sulfate and was purified by column chromatography (silica gel, ethyl acetate/hexane, 25% v/v) to give the desired compound 3 (0.106 g, 0.13mmol, 98%). 1H NMR (400MHz, CDCl3) delta 7.54-7.29 (m, 17H), 6.36(d, J=2, 1H), 6.48 (d, J=2, 1H), 5.6 (dd, J1=2, J2=4, 1H),5.21 (s, 2H), 5.19 (s, 2H), 5.11 (s, 2H), 2.54 (t, J=8, 2H), 2.34 (t, J=8,2H), 1.76-1.71 (m, 4H), 1.43 (s, 9H), 1.41-1.32 (m, 2H).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 5874 - 5877

2
[ 1469894-57-2 ]
[ 86013-78-7 ]