Home Cart 0 Sign in  

[ CAS No. 74974-54-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 74974-54-2
Chemical Structure| 74974-54-2
Structure of 74974-54-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 74974-54-2 ]

Related Doc. of [ 74974-54-2 ]

Alternatived Products of [ 74974-54-2 ]

Product Details of [ 74974-54-2 ]

CAS No. :74974-54-2 MDL No. :MFCD00216629
Formula : C5H11ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NPEIUNVTLXEOLT-UHFFFAOYSA-N
M.W : 154.59 Pubchem ID :144702
Synonyms :

Calculated chemistry of [ 74974-54-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.24
TPSA : 27.69 Ų

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) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.82
Solubility : 23.5 mg/ml ; 0.152 mol/l
Class : Very soluble
Log S (Ali) : -0.6
Solubility : 38.9 mg/ml ; 0.251 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.32
Solubility : 7.45 mg/ml ; 0.0482 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 74974-54-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 74974-54-2 ]

* 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 [ 74974-54-2 ]
  • Downstream synthetic route of [ 74974-54-2 ]

[ 74974-54-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 563-41-7 ]
  • [ 74974-54-2 ]
  • [ 252742-72-6 ]
YieldReaction ConditionsOperation in experiment
62% at 20℃; 4.0 g Semicarbazide hydrochloride, 9.67 mL 2-chloro-1,1,1-trimethoxyethane and 40 mL methanol were combined and stirred at ambient temperature for 3 d. After this time additional 3.5 mL 2-chloro-1,1,1-trimethoxyethane was added to complete the reaction. The mixture was then concentrated under reduced pressure and the crude product was partitioned between ethyl acetate and 1N hydrochloric acid. The organic phase separated and it was washed with additional 1N hydrochloric acid (.x.2). The combined aqueous extracts were extracted with ethyl acetate (.x.5) and all of the organic fraction were then combined, dried over sodium sulfate, filtered and the filtrate was concentrated under reduced pressure. The solid that remained was triturated with ethyl acetate to give the title compound which was used without further purification.Yield: 2.97g (62percent of theory)Analysis: 1H NMR (500 MHz, dimethyl sulfoxide-d6) in ppm 4.49 (2H, s), 11.55 (1H, br. s.), 11.70 (1H, br. s.)
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 44, p. 8661 - 8664
[2] Patent: US2012/28939, 2012, A1, . Location in patent: Page/Page column 27
[3] Patent: WO2011/92128, 2011, A1, . Location in patent: Page/Page column 51-52
[4] Patent: WO2014/139328, 2014, A1, . Location in patent: Page/Page column 614
[5] Patent: WO2006/133426, 2006, A2, . Location in patent: Page/Page column 276
  • 2
  • [ 74974-54-2 ]
  • [ 252742-72-6 ]
Reference: [1] Patent: US2003/187274, 2003, A1,
  • 3
  • [ 4426-72-6 ]
  • [ 74974-54-2 ]
  • [ 252742-72-6 ]
Reference: [1] Patent: WO2009/67233, 2009, A1, . Location in patent: Page/Page column 69
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 74974-54-2 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 51076-95-0

[ 51076-95-0 ]

2-Chloro-1,1,1-triethoxyethane

Similarity: 0.91

Chemical Structure| 97-97-2

[ 97-97-2 ]

2-Chloro-1,1-dimethoxyethane

Similarity: 0.86

Chemical Structure| 51076-95-0

[ 51076-95-0 ]

2-Chloro-1,1,1-triethoxyethane

Similarity: 0.91

Chemical Structure| 97-97-2

[ 97-97-2 ]

2-Chloro-1,1-dimethoxyethane

Similarity: 0.86

Chlorides

Chemical Structure| 51076-95-0

[ 51076-95-0 ]

2-Chloro-1,1,1-triethoxyethane

Similarity: 0.91

Chemical Structure| 97-97-2

[ 97-97-2 ]

2-Chloro-1,1-dimethoxyethane

Similarity: 0.86

Chemical Structure| 51076-95-0

[ 51076-95-0 ]

2-Chloro-1,1,1-triethoxyethane

Similarity: 0.91

Chemical Structure| 97-97-2

[ 97-97-2 ]

2-Chloro-1,1-dimethoxyethane

Similarity: 0.86

Ethers

Chemical Structure| 51076-95-0

[ 51076-95-0 ]

2-Chloro-1,1,1-triethoxyethane

Similarity: 0.91

Chemical Structure| 97-97-2

[ 97-97-2 ]

2-Chloro-1,1-dimethoxyethane

Similarity: 0.86

Chemical Structure| 51076-95-0

[ 51076-95-0 ]

2-Chloro-1,1,1-triethoxyethane

Similarity: 0.91

Chemical Structure| 97-97-2

[ 97-97-2 ]

2-Chloro-1,1-dimethoxyethane

Similarity: 0.86