CAS RN: 115309-58-5
6-Chloro-N-tert-butylnicotinamide
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.20260606 | 10g / 25g / 100g / 500g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS115309-58-5
- Purity/Analytical Methods: >99.0%
115309-58-5 / N-tert-butyl-6-chloropyridine-3-carboxamide
N-tert-butyl-6-chloronicotinamide | RefChem:831158 | 814-249-5
Basic Information
CAS
115309-58-5
Multi CAS
No
Molecular Formula
C10H13ClN2O
Molecular Weight
212.670000
Exact Mass
212.071641
SMILES
CC(C)(C)NC(=O)C1=CN=C(C=C1)Cl
InChI
InChI=1S/C10H13ClN2O/c1-10(2,3)13-9(14)7-4-5-8(11)12-6-7/h4-6H,1-3H3,(H,13,14)
InChIKey
OJIUMMXADBUVFN-UHFFFAOYSA-N
Synonyms
N-tert-butyl-6-chloronicotinamide
RefChem:831158
814-249-5
N-(tert-Butyl)-6-chloronicotinamide
N-t-Butyl 6-chloronicotinamide
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.47
TPSA
41.99
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
2.1
Consensus LogP
2.12
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.41
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
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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