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CAS 17252-77-6 N-OCTANE-D18 molecular structure lightbox
CAS RN: 17252-77-6

N-OCTANE-D18

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260121 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS17252-77-6
  • Purity/Analytical Methods: >99.0%
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17252-77-6 / 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane

Standard CAS: 17252-77-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17252-77-6
Multi CAS
No
Molecular Formula
C8H18
Molecular Weight
132.340000
Exact Mass
132.253832
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2
InChIKey
TVMXDCGIABBOFY-VAZJTQEUSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
5
Molar refractivity
39.05
TPSA
0.0000

LogP / Solubility

WLOGP
3.37
MLOGP
2.95
XLogP3
3.9
Consensus LogP
3.41
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly 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)
-1.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H225 (90.7%): Highly Flammable liquid and vapor [Danger Flammable liquids] H304 (90.7%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H315 (90.7%): Causes skin irritation [Warning Skin corrosion/irritation] H336 (90.7%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H400 (90.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501

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