CAS RN: 2621-79-6
N-METHYL-N-PHENYLURETHANE
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS2621-79-6
- Purity/Analytical Methods: >99.0%
2621-79-6 / ethyl N-methyl-N-phenylcarbamate
Basic Information
CAS
2621-79-6
Multi CAS
No
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
CCOC(=O)N(C)C1=CC=CC=C1
InChI
InChI=1S/C10H13NO2/c1-3-13-10(12)11(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKey
QHGZFCAIXRVHID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.87
TPSA
29.54
LogP / Solubility
WLOGP
2.28
MLOGP
2
XLogP3
2.1
Consensus LogP
2.13
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.19
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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