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CAS 15828-08-7 N-tert-Butylnicotinamide molecular structure lightbox
CAS RN: 15828-08-7

N-tert-Butylnicotinamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250806 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS15828-08-7
  • Purity/Analytical Methods: >99.0%
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15828-08-7 / N-tert-butylpyridine-3-carboxamide

Standard CAS: 15828-08-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15828-08-7
Multi CAS
No
Molecular Formula
C10H14N2O
Molecular Weight
178.230000
Exact Mass
178.110613
SMILES
CC(C)(C)NC(=O)C1=CN=CC=C1
InChI
InChI=1S/C10H14N2O/c1-10(2,3)12-9(13)8-5-4-6-11-7-8/h4-7H,1-3H3,(H,12,13)
InChIKey
UKLIVFNPJKDBAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.46
TPSA
41.99

LogP / Solubility

WLOGP
1.61
MLOGP
1.41
XLogP3
1
Consensus LogP
1.34
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-2.66

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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