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CAS 17647-74-4 1,4-DIOXANE-D8 molecular structure lightbox
CAS RN: 17647-74-4

1,4-DIOXANE-D8

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Batchno.20260301 1g In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS17647-74-4
  • Purity/Analytical Methods: >99.0%
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17647-74-4 / 2,2,3,3,5,5,6,6-octadeuterio-1,4-dioxane

Standard CAS: 17647-74-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17647-74-4
Multi CAS
No
Molecular Formula
C4H8O2
Molecular Weight
96.150000
Exact Mass
96.102643
SMILES
[2H]C1(C(OC(C(O1)([2H])[2H])([2H])[2H])([2H])[2H])[2H]
InChI
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2/i1D2,2D2,3D2,4D2
InChIKey
RYHBNJHYFVUHQT-SVYQBANQSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
1
H-bond acceptors
2
Molar refractivity
21.64
TPSA
18.46

LogP / Solubility

WLOGP
0.03
MLOGP
0.02
XLogP3
-0.3
Consensus LogP
-0.08
Log S (ESOL)
-0.41
Class (ESOL)
Very soluble
Log S (Ali)
-0.31
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.26
Class (SILICOS-IT)
Very soluble

ADME

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)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H319 (91.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (91.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H351 (89.8%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P318, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501

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