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CAS 20913-18-2 Dimethyl toluene-2,6-dicarbamate molecular structure lightbox
CAS RN: 20913-18-2

Dimethyl toluene-2,6-dicarbamate

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Batchno.20260614 5mg Out of stock Inquiry
  • Product code: starshine_CAS20913-18-2
  • Purity/Analytical Methods: >99.0%
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20913-18-2 / methyl N-[3-(methoxycarbonylamino)-2-methylphenyl]carbamate

Standard CAS: 20913-18-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20913-18-2
Multi CAS
No
Molecular Formula
C11H14N2O4
Molecular Weight
238.240000
Exact Mass
238.095357
SMILES
CC1=C(C=CC=C1NC(=O)OC)NC(=O)OC
InChI
InChI=1S/C11H14N2O4/c1-7-8(12-10(14)16-2)5-4-6-9(7)13-11(15)17-3/h4-6H,1-3H3,(H,12,14)(H,13,15)
InChIKey
JNNLWOJZIPJIQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.23
TPSA
76.66

LogP / Solubility

WLOGP
2.35
MLOGP
2.07
XLogP3
1.4
Consensus LogP
1.94
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-2.5

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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