Home Cart 0 Sign in  
X

[ CAS No. 2533-69-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2533-69-9
Chemical Structure| 2533-69-9
Chemical Structure| 2533-69-9
Structure of 2533-69-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2533-69-9 ]

Related Doc. of [ 2533-69-9 ]

Alternatived Products of [ 2533-69-9 ]

Product Details of [ 2533-69-9 ]

CAS No. :2533-69-9 MDL No. :MFCD00001759
Formula : C3H4Cl3NO Boiling Point : -
Linear Structure Formula :- InChI Key :OGBINJLTBZWRRB-UHFFFAOYSA-N
M.W : 176.43 Pubchem ID :100479
Synonyms :

Calculated chemistry of [ 2533-69-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.64
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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.78

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.4 mg/ml ; 0.00795 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.73 mg/ml ; 0.00413 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.78 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.73

Safety of [ 2533-69-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2533-69-9 ]

* 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 [ 2533-69-9 ]
  • Downstream synthetic route of [ 2533-69-9 ]

[ 2533-69-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 5401-94-5 ]
  • [ 2533-69-9 ]
  • [ 5228-48-8 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 13, p. 1661 - 1663
  • 2
  • [ 124-41-4 ]
  • [ 545-06-2 ]
  • [ 1850-14-2 ]
  • [ 2533-69-9 ]
Reference: [1] Liebigs Annalen der Chemie, 1981, # 1, p. 70 - 84
[2] Liebigs Annalen der Chemie, 1981, # 1, p. 70 - 84
  • 3
  • [ 124-41-4 ]
  • [ 545-06-2 ]
  • [ 2533-69-9 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1988, vol. 35, p. 1 - 4
  • 4
  • [ 545-06-2 ]
  • [ 2533-69-9 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1984, vol. 32, p. 291 - 294
[2] Chemical & Pharmaceutical Bulletin, 1984, vol. 32, p. 291 - 294
  • 5
  • [ 67-56-1 ]
  • [ 545-06-2 ]
  • [ 2533-69-9 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 1644[2] Journal fuer Praktische Chemie (Leipzig), 1910, vol. <2>81, p. 202
[3] Chemische Berichte, 1907, vol. 40, p. 1644[4] Journal fuer Praktische Chemie (Leipzig), 1910, vol. <2>81, p. 202
[5] Chemische Berichte, 1920, vol. 53, p. 1150
[6] Chemische Berichte, 1958, vol. 91, p. 1049,1053
[7] Journal of the Chemical Society [Section] C: Organic, 1968, p. 1479 - 1483
[8] Russian Chemical Bulletin, 2012, vol. 61, # 11, p. 2149 - 2162[9] Izv. Akad. Nauk, Ser. Khim., 2012, # 11, p. 2132 - 2145,14
  • 6
  • [ 94444-96-9 ]
  • [ 2533-69-9 ]
  • [ 541539-88-2 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 13, p. 1661 - 1663
  • 7
  • [ 6494-19-5 ]
  • [ 2533-69-9 ]
  • [ 444731-73-1 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 13, p. 1661 - 1663
  • 8
  • [ 170487-40-8 ]
  • [ 2533-69-9 ]
  • [ 1071433-01-6 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 13, p. 1661 - 1663
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 2533-69-9 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 98946-18-0

[ 98946-18-0 ]

tert-Butyl trichloroacetimidate

Similarity: 0.79

Chemical Structure| 115-20-8

[ 115-20-8 ]

2,2,2-Trichloroethan-1-ol

Similarity: 0.54

Chemical Structure| 2208-07-3

[ 2208-07-3 ]

Ethyl acetimidate hydrochloride

Similarity: 0.50

Chlorides

Chemical Structure| 98946-18-0

[ 98946-18-0 ]

tert-Butyl trichloroacetimidate

Similarity: 0.79

Chemical Structure| 81927-55-1

[ 81927-55-1 ]

Benzyl 2,2,2-trichloroacetimidate

Similarity: 0.57

Chemical Structure| 115-20-8

[ 115-20-8 ]

2,2,2-Trichloroethan-1-ol

Similarity: 0.54