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[ CAS No. 104845-83-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 104845-83-2
Chemical Structure| 104845-83-2
Structure of 104845-83-2 * Storage: {[proInfo.prStorage]}
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Product Citations

Product Details of [ 104845-83-2 ]

CAS No. :104845-83-2 MDL No. :MFCD15832858
Formula : C2H10Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XNYYURKIRXGDPZ-UHFFFAOYSA-N
M.W : 165.02 Pubchem ID :91667277
Synonyms :

Calculated chemistry of [ 104845-83-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.24
TPSA : 70.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.04
Log Po/w (WLOGP) : 0.37
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : -1.46
Consensus Log Po/w : -0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.69
Solubility : 33.7 mg/ml ; 0.204 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 13.9 mg/ml ; 0.0845 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.64
Solubility : 722.0 mg/ml ; 4.38 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 104845-83-2 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 104845-83-2 ]

* 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.

  • Downstream synthetic route of [ 104845-83-2 ]

[ 104845-83-2 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 6437-67-8 ]
  • [ 104845-83-2 ]
  • 2
  • [ 104845-83-2 ]
  • [ 188630-40-2 ]
  • C24H38N4O4 [ No CAS ]
  • 3
  • [ 104845-83-2 ]
  • [ 80745-07-9 ]
  • bis(N-4-methoxy-2,3,6-trimethylbenzenesulfonyl)di-O-aminoethan-1,2-diol [ No CAS ]
  • 5
  • benzhydroximic acid ethylene ether [ No CAS ]
  • [ 104845-83-2 ]
  • 6
  • [ 92890-80-7 ]
  • [ 104845-83-2 ]
  • C20H28N2O6S2 [ No CAS ]
  • 7
  • (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-Acetylamino-2-(2-oxo-ethoxy)-5-sulfooxy-6-sulfooxymethyl-tetrahydro-pyran-4-yloxy]-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid anion [ No CAS ]
  • [ 104845-83-2 ]
  • C18H28N3O20S2(3-)*3Na(1+) [ No CAS ]
  • 8
  • C30H44N2O30S2(2-) [ No CAS ]
  • [ 104845-83-2 ]
  • C32H48N4O31S2(4-)*4Na(1+) [ No CAS ]
  • 9
  • C30H44N2O30S2(2-) [ No CAS ]
  • [ 104845-83-2 ]
  • C32H48N4O31S2(4-)*4Na(1+) [ No CAS ]
  • 10
  • C30H44N2O36S4(2-) [ No CAS ]
  • [ 104845-83-2 ]
  • C32H46N4O37S4(6-)*6Na(1+) [ No CAS ]
  • 11
  • [ 104845-83-2 ]
  • [ 331242-60-5 ]
  • 1,2-bis-[4-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]-ethoxy]benzaldehyde]-O-ethyl oxime [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In N,N-dimethyl-formamide; at 20℃; (ii) Preparation of 1,2-bis-[4-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]-ethoxy]benzalde]-O-ethyl oxime 61A suspension containing 1,2-diaminooxyethane bis hydrochloride (8 mg, 0.05 mmol), prepared according to the literature J. Org. Chem. (1984) 49 4487 Tetrahedron Lett. (1984) 25 2093, 4-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]-ethoxy]benzalde (32 mg, 0.1 mmol) and sodium carbonate (26 mg, 0.25 mmol) in DMF (1 ml) was stirred at room temperature overnight. The reaction was filtered and adsorbed onto silica (1 g) then chromatography on silica gel (4 g) ethyl acetate/hexane gave 1,2-bis[4-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]-ethoxy]benzalde]-O-ethyl oxime 61.
  • 12
  • [ 605-65-2 ]
  • [ 104845-83-2 ]
  • dansyl hydroxylamine [ No CAS ]
  • 13
  • C10H8BrNO3 [ No CAS ]
  • [ 104845-83-2 ]
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