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CAS 72236-22-7 N,N-diethyl-3-(hydroxymethyl)benzamide molecular structure lightbox
CAS RN: 72236-22-7

N,N-diethyl-3-(hydroxymethyl)benzamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260129 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: LINN913459
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72236-22-7 / N,N-diethyl-3-(hydroxymethyl)benzamide

Standard CAS: 72236-22-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72236-22-7
Multi CAS
No
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
InChI
InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3
InChIKey
FRZJZRVZZNTMAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.62
TPSA
40.54

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
0.8
Consensus LogP
1.31
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.81

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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