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CAS 131840-54-5 N,2′-Dimethylformanilide molecular structure lightbox
CAS RN: 131840-54-5

N,2′-Dimethylformanilide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260515 200mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: ICTD3368
  • Purity/Analytical Methods: >97.0%(GC)
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131840-54-5 / N-methyl-N-(2-methylphenyl)formamide

Standard CAS: 131840-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131840-54-5
Multi CAS
No
Molecular Formula
C9H11NO
Molecular Weight
149.190000
Exact Mass
149.084064
SMILES
CC1=CC=CC=C1N(C)C=O
InChI
InChI=1S/C9H11NO/c1-8-5-3-4-6-9(8)10(2)7-11/h3-7H,1-2H3
InChIKey
WWWSJNJIEHCOSE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.65
TPSA
20.31

LogP / Solubility

WLOGP
1.59
MLOGP
1.39
XLogP3
1.7
Consensus LogP
1.56
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-2.5

Drug-likeness / Medicinal Chemistry

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

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