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CAS 116601-58-2 M-XYLENE-D10 molecular structure lightbox
CAS RN: 116601-58-2

M-XYLENE-D10

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  • Product code: starshine_CAS116601-58-2
  • Purity/Analytical Methods: >99.0%
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116601-58-2 / 1,2,3,5-tetradeuterio-4,6-bis(trideuteriomethyl)benzene

m-Xylene-d10 | DTXSID40480403 | RefChem:351611

Standard CAS: 116601-58-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116601-58-2
Multi CAS
Yes
Molecular Formula
C8H10
Molecular Weight
116.230000
Exact Mass
116.141018
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])[2H])[2H])C([2H])([2H])[2H])[2H]
InChI
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3/i1D3,2D3,3D,4D,5D,6D
InChIKey
IVSZLXZYQVIEFR-ZGYYUIRESA-N
Synonyms
m-Xylene-d10 DTXSID40480403 RefChem:351611 DTXCID40431213 686-056-2

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.25
Molar refractivity
35.92
TPSA
0.0000

LogP / Solubility

WLOGP
2.3
MLOGP
2.02
XLogP3
3.2
Consensus LogP
2.51
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately 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)
-1.73

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
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P317, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501

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