Home Cart 0 Sign in  
X

[ CAS No. 98946-18-0 ] {[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+
3d Animation Molecule Structure of 98946-18-0
Chemical Structure| 98946-18-0
Chemical Structure| 98946-18-0
Structure of 98946-18-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 98946-18-0 ]

Related Doc. of [ 98946-18-0 ]

Alternatived Products of [ 98946-18-0 ]

Product Details of [ 98946-18-0 ]

CAS No. :98946-18-0 MDL No. :MFCD00077410
Formula : C6H10Cl3NO Boiling Point : -
Linear Structure Formula :- InChI Key :CQXDYHPBXDZWBA-UHFFFAOYSA-N
M.W :218.51 Pubchem ID :2734700
Synonyms :

Calculated chemistry of [ 98946-18-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.1
TPSA : 33.08 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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.268 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.0869 mg/ml ; 0.000398 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.325 mg/ml ; 0.00149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.86

Safety of [ 98946-18-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H225-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 98946-18-0 ]

* 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 [ 98946-18-0 ]
  • Downstream synthetic route of [ 98946-18-0 ]

[ 98946-18-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 98946-18-0 ]
  • [ 79-08-3 ]
  • [ 5292-43-3 ]
Reference: [1] Tetrahedron Letters, 1988, vol. 29, # 20, p. 2483 - 2486
  • 2
  • [ 545-06-2 ]
  • [ 75-65-0 ]
  • [ 98946-18-0 ]
Reference: [1] Chemische Berichte, 1958, vol. 91, p. 1049,1053
[2] Patent: WO2012/138670, 2012, A1, . Location in patent: Page/Page column 70
[3] Angewandte Chemie - International Edition, 2015, vol. 54, # 24, p. 7144 - 7148[4] Angew. Chem., 2015, vol. 54, p. 7144 - 7148,5
  • 3
  • [ 865-47-4 ]
  • [ 545-06-2 ]
  • [ 75-65-0 ]
  • [ 98946-18-0 ]
YieldReaction ConditionsOperation in experiment
69% at 0 - 20℃; for 2 h; Heating / reflux f-Butyl trichloroacetimidate (TBTA): Potassium /-butoxide (1M in f-butanol), 69 ml_ (0.069 mole), was dissolved in diethyl ether, 69 mL. This solution was added dropwise, over 30 minutes, to a cold, 0 °C, solution of trichloroacetonitrile, 100 g (0.69 mole), in diethyl ether, 69 mL. The mixture was allowed to warm to room temperature over one hour, and was then stirred for an additional hour with heating at reflux. The mixture was cooled to room temperature and evaporated under reduced pressure to yield an oil. The oil was dissolved in hexanes, 140 mL, and filtered to remove potassium salts. The filtrate was evaporated under reduced pressure and the residue was vacuum distilled. The fraction distilling at 2.4 mm Hg and 40 °C was collected. The yield was 105 g, 69percent based on trichloroacetonitrile. 1H nmr (300MHz CDCI3) δ (ppm): 1.58, (s, 9H), 8.21 (br, s, 1H). 13C (75.45 MHz, CDCI3) δ (ppm): 27.23, 83.86, 92.78, 160.33. (Armstrong et al.)
Reference: [1] Patent: WO2007/106546, 2007, A2, . Location in patent: Page/Page column 12
  • 4
  • [ 865-47-4 ]
  • [ 545-06-2 ]
  • [ 98946-18-0 ]
Reference: [1] Tetrahedron Letters, 1988, vol. 29, # 20, p. 2483 - 2486
  • 5
  • [ 625-38-7 ]
  • [ 98946-18-0 ]
  • [ 14036-55-6 ]
Reference: [1] Environmental Science and Technology, 2007, vol. 41, # 5, p. 1628 - 1634
  • 6
  • [ 98946-18-0 ]
  • [ 1642-81-5 ]
  • [ 121579-86-0 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 44, p. 8609 - 8613
  • 7
  • [ 98946-18-0 ]
  • [ 619-66-9 ]
  • [ 65874-27-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 8, p. 1978 - 1982
  • 8
  • [ 98946-18-0 ]
  • [ 6232-88-8 ]
  • [ 108052-76-2 ]
Reference: [1] Patent: US2002/49316, 2002, A1,
[2] Organic Process Research and Development, 2017, vol. 21, # 12, p. 1972 - 1979
  • 9
  • [ 98946-18-0 ]
  • [ 3978-80-1 ]
  • [ 18938-60-8 ]
  • [ 158008-98-1 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 12, p. 1557 - 1560
  • 10
  • [ 98946-18-0 ]
  • [ 112883-29-1 ]
  • [ 133852-23-0 ]
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 3, p. 1041 - 1047
[2] Journal of Organic Chemistry, 2003, vol. 68, # 17, p. 6795 - 6798
  • 11
  • [ 98946-18-0 ]
  • [ 112883-29-1 ]
  • [ 133852-23-0 ]
  • [ 129460-19-1 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 12, p. 1557 - 1560
[2] Tetrahedron Letters, 1998, vol. 39, # 12, p. 1557 - 1560
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 98946-18-0 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 2533-69-9

[ 2533-69-9 ]

Methyl 2,2,2-trichloroacetimidate

Similarity: 0.79

Chlorides

Chemical Structure| 2533-69-9

[ 2533-69-9 ]

Methyl 2,2,2-trichloroacetimidate

Similarity: 0.79

Chemical Structure| 81927-55-1

[ 81927-55-1 ]

Benzyl 2,2,2-trichloroacetimidate

Similarity: 0.61

Chemical Structure| 92420-89-8

[ 92420-89-8 ]

(2S,3S,4S,5R,6R)-2-(Methoxycarbonyl)-6-(2,2,2-trichloro-1-iminoethoxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate

Similarity: 0.51