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CAS 1163706-65-7 2-tert-butylpyridin-4(1H)-one molecular structure lightbox
CAS RN: 1163706-65-7

2-tert-butylpyridin-4(1H)-one

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Batchno.20251205 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1163706-65-7
  • Purity/Analytical Methods: >99.0%
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1163706-65-7 / 2-tert-butyl-1H-pyridin-4-one

2-TERT-BUTYLPYRIDIN-4(1H)-ONE | 2-(tert-Butyl)pyridin-4-ol | 2-tert-butyl-1H-pyridin-4-one

Standard CAS: 1163706-65-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1163706-65-7
Multi CAS
No
Molecular Formula
C9H13NO
Molecular Weight
151.210000
Exact Mass
151.099714
SMILES
CC(C)(C)C1=CC(=O)C=CN1
InChI
InChI=1S/C9H13NO/c1-9(2,3)8-6-7(11)4-5-10-8/h4-6H,1-3H3,(H,10,11)
InChIKey
DHVDEOQKNFAMKP-UHFFFAOYSA-N
Synonyms
2-TERT-BUTYLPYRIDIN-4(1H)-ONE 2-(tert-Butyl)pyridin-4-ol 2-tert-butyl-1H-pyridin-4-one 2-TERT-BUTYLPYRIDIN-4-OL MFCD16658750

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.76
TPSA
32.86

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.8
Consensus LogP
1.65
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
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)
-2.45

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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