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CAS 80100-08-9 (4-(tert-Butyl)phenyl)(2-chloropyridin-4-yl)methanone molecular structure lightbox
CAS RN: 80100-08-9

(4-(tert-Butyl)phenyl)(2-chloropyridin-4-yl)methanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250124 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
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80100-08-9 / (4-tert-butylphenyl)-(2-chloro-4-pyridinyl)methanone

(4-(tert-butyl)phenyl)(2-chloropyridin-4-yl)methanone | 4-(4-tert-butylbenzoyl)-2-chloropyridine | MFCD24978261

Standard CAS: 80100-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80100-08-9
Multi CAS
No
Molecular Formula
C16H16CLNO
Molecular Weight
273.750000
Exact Mass
273.092042
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)C2=CC(=NC=C2)Cl
InChI
InChI=1S/C16H16ClNO/c1-16(2,3)13-6-4-11(5-7-13)15(19)12-8-9-18-14(17)10-12/h4-10H,1-3H3
InChIKey
GALWZJDSBXRHSE-UHFFFAOYSA-N
Synonyms
(4-(tert-butyl)phenyl)(2-chloropyridin-4-yl)methanone 4-(4-tert-butylbenzoyl)-2-chloropyridine MFCD24978261 (4-tert-butylphenyl)-(2-chloropyridin-4-yl)methanone SCHEMBL5324296

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
77.82
TPSA
29.96

LogP / Solubility

WLOGP
4.26
MLOGP
3.76
XLogP3
4.8
Consensus LogP
4.27
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.36

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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