CAS RN: 1330169-81-7
Acetyl Isoniazid-d4
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260413 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1330169-81-7
- Purity/Analytical Methods: >99.0%
1330169-81-7 / N'-acetyl-2,3,5,6-tetradeuteriopyridine-4-carbohydrazide
Basic Information
CAS
1330169-81-7
Multi CAS
No
Molecular Formula
C8H9N3O2
Molecular Weight
183.200000
Exact Mass
183.094584
SMILES
[2H]C1=C(N=C(C(=C1C(=O)NNC(=O)C)[2H])[2H])[2H]
InChI
InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/i2D,3D,4D,5D
InChIKey
CVBGNAKQQUWBQV-QFFDRWTDSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.52
TPSA
71.09
LogP / Solubility
WLOGP
-0.14
MLOGP
-0.12
XLogP3
-0.4
Consensus LogP
-0.22
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.83
Class (SILICOS-IT)
Very 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)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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