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CAS 1759-87-1 Ethanol-d3 99.5atom%D molecular structure lightbox
CAS RN: 1759-87-1

Ethanol-d3 99.5atom%D

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260628 50mg / 200mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTE0357
  • Purity/Analytical Methods: >99.0%(GC)
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1759-87-1 / 2,2,2-trideuterioethanol

Standard CAS: 1759-87-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1759-87-1
Multi CAS
No
Molecular Formula
C2H6O
Molecular Weight
49.090000
Exact Mass
49.060695
SMILES
[2H]C([2H])([2H])CO
InChI
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i1D3
InChIKey
LFQSCWFLJHTTHZ-FIBGUPNXSA-N

Computed Properties

Structural Parameters

Heavy atom count
3
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
12.76
TPSA
20.23

LogP / Solubility

MLOGP
-0.02
XLogP3
-0.1
Consensus LogP
-0.04
Log S (ESOL)
-0.12
Class (ESOL)
Very soluble
Log S (Ali)
0.06
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.04
Class (SILICOS-IT)
Highly 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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation] H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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