CAS RN: 1112181-60-8
4-Pyridinecarboxamide,2-chloro-N-(1,1-dimethylethyl)-6-methyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251111 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1112181-60-8
- Purity/Analytical Methods: >99.0%
1112181-60-8 / N-tert-butyl-2-chloro-6-methylpyridine-4-carboxamide
N-(tert-Butyl)-2-chloro-6-methylisonicotinamide | N-tert-butyl-2-chloro-6-methylpyridine-4-carboxamide | starbld0000689
Basic Information
CAS
1112181-60-8
Multi CAS
No
Molecular Formula
C11H15ClN2O
Molecular Weight
226.700000
Exact Mass
226.087291
SMILES
CC1=CC(=CC(=N1)Cl)C(=O)NC(C)(C)C
InChI
InChI=1S/C11H15ClN2O/c1-7-5-8(6-9(12)13-7)10(15)14-11(2,3)4/h5-6H,1-4H3,(H,14,15)
InChIKey
DVWMGIBOWRQZON-UHFFFAOYSA-N
Synonyms
N-(tert-Butyl)-2-chloro-6-methylisonicotinamide
N-tert-butyl-2-chloro-6-methylpyridine-4-carboxamide
starbld0000689
N-tert-butyl-2-chloro-6-methylisonicotinamide
SCHEMBL8072495
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.2
TPSA
41.99
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
2.5
Consensus LogP
2.45
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly 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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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