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CAS 2170-09-4 N-METHYL-O-TOLUAMIDE molecular structure lightbox
CAS RN: 2170-09-4

N-METHYL-O-TOLUAMIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260319 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2170-09-4
  • Purity/Analytical Methods: >99.0%
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2170-09-4 / N,2-dimethylbenzamide

Standard CAS: 2170-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2170-09-4
Multi CAS
No
Molecular Formula
C9H11NO
Molecular Weight
149.190000
Exact Mass
149.084064
SMILES
CC1=CC=CC=C1C(=O)NC
InChI
InChI=1S/C9H11NO/c1-7-5-3-4-6-8(7)9(11)10-2/h3-6H,1-2H3,(H,10,11)
InChIKey
OABGZRFNYNFHCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.57
TPSA
29.1

LogP / Solubility

WLOGP
1.35
MLOGP
1.19
XLogP3
1
Consensus LogP
1.18
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-2.67

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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