7397-62-8|Butyl 2-hydroxyacetate| Ambeed

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Quality Control of [ 7397-62-8 ] Purity: 97% SDS Specification

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Product Details of [ 7397-62-8 ]

CAS No. :	7397-62-8
Formula :	C₆H₁₂O₃
M.W :	132.16
SMILES Code :	OCC(OCCCC)=O
MDL No. :	MFCD00042732
InChI Key :	VFGRALUHHHDIQI-UHFFFAOYSA-N
Pubchem ID :	81882

Safety of [ 7397-62-8 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H227-H302-H319
Precautionary Statements:	P210-P305+P351+P338

Computational Chemistry of [ 7397-62-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	9
Num. arom. heavy atoms	0
Fraction Csp3	0.83
Num. rotatable bonds	5
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	33.4
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	46.53 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.89
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.71
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.32
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	0.39
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	0.58
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.78

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-0.78
Solubility	22.1 mg/ml ; 0.167 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.27
Solubility	7.18 mg/ml ; 0.0543 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-0.97
Solubility	14.3 mg/ml ; 0.108 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.6 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.51

Application In Synthesis of [ 7397-62-8 ]

* 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 [ 7397-62-8 ]

[ 7397-62-8 ] Synthesis Path-Downstream 1~35

1
[ 7397-62-8 ]
[ 93-76-5 ]
[ 93759-10-5 ]

References: [1]Patent: US2818424,1955, .

2
[ 7397-62-8 ]
Pseudosaccharinchlorid [ No CAS ]
[ 90012-39-8 ]

References: [1]Zeitschrift fur Analytische Chemie,1953,vol. 139,p. 255,261.

3
[ 7397-62-8 ]
[ 41289-06-9 ]
[ 41289-58-1 ]

References: [1]Patent: CH569029,1975, .
Chem.Abstr.,1976,vol. 84.

4
[ 7397-62-8 ]
aziridinium tetrafluoroborate [ No CAS ]
[ 109-11-5 ]

References: [1]Angewandte Chemie,1967,vol. 79,p. 188.

5
[ 7397-62-8 ]
[ 123-38-6 ]
[ 54145-95-8 ]

References: [1]Helvetica Chimica Acta,1962,vol. 45,p. 541 - 548.

6
[ 7397-62-8 ]
[ 106-99-0 ]
[ 65351-46-4 ]

References: [1]Journal of Organometallic Chemistry,1977,vol. 137,p. 309 - 314.

7
[ 7397-62-8 ]
[ 3065-27-8 ]
(S)-2-Benzyloxycarbonylamino-3-phenyl-propionic acid butoxycarbonylmethyl ester [ No CAS ]

References: [1]Journal of the Chemical Society. Chemical communications,1975,p. 973 - 974.

8
[ 626-48-2 ]
[ 7397-62-8 ]
(6-Methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetic acid butyl ester [ No CAS ]

References: [1]Heterocycles,1989,vol. 28,p. 643 - 652.

9
[ 615-77-0 ]
[ 7397-62-8 ]
(3-Methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl)-acetic acid butyl ester [ No CAS ]

References: [1]Heterocycles,1989,vol. 28,p. 643 - 652.

10
[ 24430-27-1 ]
[ 7397-62-8 ]
3-butoxy-2-nitrothiophen [ No CAS ]
(2-Nitro-thiophen-3-yloxy)-acetic acid butyl ester [ No CAS ]

References: [1]Scientia Pharmaceutica,1994,vol. 62,p. 39 - 49.

11
[ 18592-13-7 ]
[ 7397-62-8 ]
(6-Chloromethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetic acid butyl ester [ No CAS ]
(3-Butoxycarbonylmethyl-6-chloromethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetic acid butyl ester [ No CAS ]
(4-Butoxycarbonylmethoxy-6-chloromethyl-pyrimidin-2-yloxy)-acetic acid butyl ester [ No CAS ]
(4-Butoxycarbonylmethoxy-6-chloromethyl-2-oxo-2H-pyrimidin-1-yl)-acetic acid butyl ester [ No CAS ]

References: [1]Heterocycles,1989,vol. 28,p. 643 - 652.

12
[ 40338-28-1 ]
[ 7397-62-8 ]
[ 5236-64-6 ]
(2,6-Dioxo-3,6-dihydro-2H-pyrimidin-1-yl)-acetic acid butyl ester [ No CAS ]

References: [1]Heterocycles,1989,vol. 28,p. 643 - 652.

13
[ 7397-62-8 ]
[ 59374-79-7 ]
[ 76875-29-1 ]

References: [1]Chemische Berichte,1981,vol. 114,p. 405 - 411.

14
[ 7397-62-8 ]
[ 41760-95-6 ]
[ 76875-31-5 ]

References: [1]Chemische Berichte,1981,vol. 114,p. 405 - 411.

15
[ 7397-62-8 ]
[ 598-21-0 ]
[ 878376-37-5 ]

References: [1]Synthesis,2005,p. 3555 - 3564.

16
[ 502-97-6 ]
[ 71-36-3 ]
[ 7397-62-8 ]

Yield	Reaction Conditions	Operation in experiment
	stannous octoate; In hexanoic acid; at 135℃;	The reaction was performed in a melt of glycolide using 1.5 equivalents of glycolide with 1 eq. of butanol in the presence of 0.001 Eq of tin catalyst (Tin II ethylhexanoate 90% in hexanoic acid). The reactants were then charged into a vial/round bottom reactor containing a stir bar. The reaction vessel was then sealed and flushed with Nitrogen before being dipped in an oil bath maintained at a temperature around 135C. The reaction was then allowed to run overnight with constant stirring. The next day, the flask was removed from the oil bath and 2-3 ml of dry CHC13 was added to the reaction mixture immediately to prevent the solidification of the melt. The compound was then purified by column chromatography using a silica column and 2% isopropanol + 98% CHC13 as the solvent system. The first two fractions contained the compound. The TLC of the fractions was done using a silica TLC plate and developed by charring with PMA. The solvent was then stripped off from the combined fractions 2 and 3 and the compound was dried in high vacuum overnight. The structure was analyzed by proton NMR and C¹3 NMR.

References: [1]Patent: WO2005/97210,2005,A1 .Location in patent: Page/Page column 27.

17
[ 79-41-4 ]
[ 7397-62-8 ]
methacrylic butyl glycolate ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
~ 20%	With 1,1'-carbonyldiimidazole; In dichloromethane; at 0 - 20℃;	The esterification of metharylic acid with BG was done by carbonyl diimidazole coupling. 1 Eq. of methacrylic acid was charged into suitable sized round bottom flask (RBF) with a stir bar. 10 volumes of dichloromethane was then added to it. RBF was then sealed with a rubber septa and the mixture of methacrylic acid and dichloromethane was then flushed with N2 for 5 minutes. The RBF was then placed in an ice bath until the contents cooled down to 0C. Then CDI was then added to the reaction through the mouth of the RBF by removing the septa. Frothing was observed in the reactor. Once the frothing stopped, the reaction vessel was sealed by rubber septa and <strong>[7397-62-8]butyl glycolate</strong> was added using a syringe. The ice bath was removed and the reaction allowed to run at room temperature. It was followed by thin layer chromatography (TLC) on silica using 2% isopropanol/98% chloroform and separately using chloroform/methanol/acetic acid (CMA) 98: 2:2. No spot for carbonyl diimidazole was observed after 2.5 hrs. The spot for the compound overlaps with that of carbonyl diimidazole in the TLC done using 2% isopropanol, but a distinct spot was seen for the compound in the TLC done with CMA. Once the reaction was complete, the solvent was removed in vacuo and the sample was purified by column chromatography. The yield was approximately 20%.

References: [1]Patent: WO2005/97210,2005,A1 .Location in patent: Page/Page column 26-27.

18
[ 7397-62-8 ]
(4-butoxycarbonylmethoxycarbonylmethyl-piperazin-1-yl)-acetic acid butoxycarbonylmethyl ester [ No CAS ]

References: [1]Synthesis,2005,p. 3555 - 3564.

19
[ 7397-62-8 ]
(4-butoxycarbonylmethoxycarbonylmethyl-[1,4]diazepan-1-yl)-acetic acid butoxycarbonylmethyl ester [ No CAS ]

References: [1]Synthesis,2005,p. 3555 - 3564.

20
[ 7397-62-8 ]
(13-butoxycarbonylmethoxycarbonylmethyl-1,4,10-trioxa-7,13-diaza-cyclopentadec-7-yl)-acetic acid butoxycarbonylmethyl ester [ No CAS ]

References: [1]Synthesis,2005,p. 3555 - 3564.

21
[ 7397-62-8 ]
(16-butoxycarbonylmethoxycarbonylmethyl-1,4,10,13-tetraoxa-7,16-diaza-cyclooctadec-7-yl)-acetic acid butoxycarbonylmethyl ester [ No CAS ]

References: [1]Synthesis,2005,p. 3555 - 3564.

22
[ 7397-62-8 ]
rac-2-Allyl-3,6-dihydro-2H-pyran-2-carboxylic acid butyl ester [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2000,p. 2916 - 2925.

23
[ 7397-62-8 ]
2'-O-[1-(2-butoxy-2-oxoethoxy)ethyl]uridine [ No CAS ]

References: [1]Helvetica Chimica Acta,1998,vol. 81,p. 1545 - 1566.

24
[ 7397-62-8 ]
2'-O-[1-(2-butoxy-2-oxoethoxy)ethyl]-3',5'-O-(1,1,3,3-tetraisopropyldisiloxane-1,3-diyl)uridine [ No CAS ]

References: [1]Helvetica Chimica Acta,1998,vol. 81,p. 1545 - 1566.

25
[ 7397-62-8 ]
[ 87826-85-5 ]