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CAS 135742-47-1 2,6-DIMETHYLPYRIDINE-D9 molecular structure lightbox
CAS RN: 135742-47-1

2,6-DIMETHYLPYRIDINE-D9

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250504 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS135742-47-1
  • Purity/Analytical Methods: >99.0%
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135742-47-1 / 3,4,5-trideuterio-2,6-bis(trideuteriomethyl)pyridine

Standard CAS: 135742-47-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135742-47-1
Multi CAS
No
Molecular Formula
C7H9N
Molecular Weight
116.210000
Exact Mass
116.129990
SMILES
[2H]C1=C(C(=NC(=C1[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])[2H]
InChI
InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3/i1D3,2D3,3D,4D,5D
InChIKey
OISVCGZHLKNMSJ-XVGWXEQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
1
Molar refractivity
33.71
TPSA
12.89

LogP / Solubility

WLOGP
1.7
MLOGP
1.48
XLogP3
1.7
Consensus LogP
1.63
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-2.17

Drug-likeness / Medicinal Chemistry

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

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