[email protected]
CAS 1185320-03-9 2-Acetyl-6-(methyl-d3)-pyridine molecular structure lightbox
CAS RN: 1185320-03-9

2-Acetyl-6-(methyl-d3)-pyridine

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250215 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: LINA889865
GET A QUOTE

1185320-03-9 / 1-[6-(trideuteriomethyl)-2-pyridinyl]ethanone

2-Acetyl-6-(methyl-d3)-pyridine | SCHEMBL31116707 | 2-Acetyl-6-(methyl-d3)pyridine

Standard CAS: 1185320-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185320-03-9
Multi CAS
No
Molecular Formula
C8H9NO
Molecular Weight
138.180000
Exact Mass
138.087244
SMILES
[2H]C([2H])([2H])C1=NC(=CC=C1)C(=O)C
InChI
InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3/i1D3
InChIKey
FPQMUQPPAYCAME-FIBGUPNXSA-N
Synonyms
2-Acetyl-6-(methyl-d3)-pyridine SCHEMBL31116707 2-Acetyl-6-(methyl-d3)pyridine AKOS015944265 CS-17690

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.98
TPSA
29.96

LogP / Solubility

WLOGP
1.59
MLOGP
1.39
XLogP3
1.3
Consensus LogP
1.43
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-2.41

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us