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CAS 1354651-37-8 Tert-Butyl 4-(4-Chlorophenyl)-4-Oxobutylcarbamate molecular structure lightbox
CAS RN: 1354651-37-8

Tert-Butyl 4-(4-Chlorophenyl)-4-Oxobutylcarbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250826 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1354651-37-8
  • Purity/Analytical Methods: >99.0%
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1354651-37-8 / tert-butyl N-[4-(4-chlorophenyl)-4-oxobutyl]carbamate

Standard CAS: 1354651-37-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354651-37-8
Multi CAS
No
Molecular Formula
C15H20ClNO3
Molecular Weight
297.780000
Exact Mass
297.113171
SMILES
CC(C)(C)OC(=O)NCCCC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-10-4-5-13(18)11-6-8-12(16)9-7-11/h6-9H,4-5,10H2,1-3H3,(H,17,19)
InChIKey
OLGTWDVYNBHXDC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.25
TPSA
55.4

LogP / Solubility

WLOGP
3.83
MLOGP
3.38
XLogP3
3.2
Consensus LogP
3.47
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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