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CAS 1185319-79-2 3-Bromo-5-methyl-6-(methyl-d3)-pyridine molecular structure lightbox
CAS RN: 1185319-79-2

3-Bromo-5-methyl-6-(methyl-d3)-pyridine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: LINB889861
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1185319-79-2 / 5-bromo-3-methyl-2-(trideuteriomethyl)pyridine

3-Bromo-5-methyl-6-(methyl-d3)-pyridine | DTXSID301379669 | AKOS015944433

Standard CAS: 1185319-79-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185319-79-2
Multi CAS
No
Molecular Formula
C7H8BrN
Molecular Weight
189.070000
Exact Mass
188.002840
SMILES
[2H]C([2H])([2H])C1=NC=C(C=C1C)Br
InChI
InChI=1S/C7H8BrN/c1-5-3-7(8)4-9-6(5)2/h3-4H,1-2H3/i2D3
InChIKey
PVWAMZCIAHXKJP-BMSJAHLVSA-N
Synonyms
3-Bromo-5-methyl-6-(methyl-d3)-pyridine DTXSID301379669 AKOS015944433 3-Bromo-5-methyl-6-(methyl-d3)pyridine 5-bromo-3-methyl-2-(2H3)methylpyridine

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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