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CAS 1643537-96-5 5-bromo-2,3-bis(methyl-d3)pyridine-4,6-d2 molecular structure lightbox
CAS RN: 1643537-96-5

5-bromo-2,3-bis(methyl-d3)pyridine-4,6-d2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260204 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: LINB889946
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1643537-96-5 / 3-bromo-2,4-dideuterio-5,6-bis(trideuteriomethyl)pyridine

Standard CAS: 1643537-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1643537-96-5
Multi CAS
No
Molecular Formula
C7H8BrN
Molecular Weight
194.100000
Exact Mass
193.034230
SMILES
[2H]C1=C(C(=NC(=C1Br)[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
InChI
InChI=1S/C7H8BrN/c1-5-3-7(8)4-9-6(5)2/h3-4H,1-2H3/i1D3,2D3,3D,4D
InChIKey
PVWAMZCIAHXKJP-PIODKIDGSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
1
Molar refractivity
41.41
TPSA
12.89

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
2.3
Consensus LogP
2.31
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.11

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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