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CAS 2728-05-4 N,N-Diethyl-p-toluamide molecular structure lightbox
CAS RN: 2728-05-4

N,N-Diethyl-p-toluamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260204 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS2728-05-4
  • Purity/Analytical Methods: >99.0%
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2728-05-4 / N,N-diethyl-4-methylbenzamide

Standard CAS: 2728-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2728-05-4
Multi CAS
No
Molecular Formula
C12H17NO
Molecular Weight
191.270000
Exact Mass
191.131014
SMILES
CCN(CC)C(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
InChIKey
PUZORFQMRDHKBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
58.43
TPSA
20.31

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
1.6
Consensus LogP
2.09
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly 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)
-2.13

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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