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CAS 2447-87-2 4-Chloro-N,N-di-n-propylbenzaMide molecular structure lightbox
CAS RN: 2447-87-2

4-Chloro-N,N-di-n-propylbenzaMide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260411 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2447-87-2
  • Purity/Analytical Methods: >99.0%
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2447-87-2 / 4-chloro-N,N-dipropylbenzamide

Standard CAS: 2447-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2447-87-2
Multi CAS
No
Molecular Formula
C13H18ClNO
Molecular Weight
239.740000
Exact Mass
239.107692
SMILES
CCCN(CCC)C(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H18ClNO/c1-3-9-15(10-4-2)13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKey
XKGIVKGUUFHCHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
67.94
TPSA
20.31

LogP / Solubility

WLOGP
3.6
MLOGP
3.17
XLogP3
3.8
Consensus LogP
3.52
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly 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)
-1.62

Drug-likeness / Medicinal Chemistry

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

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