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CAS 10047-90-2 propan-2-yl N-methylcarbamate molecular structure lightbox
CAS RN: 10047-90-2

propan-2-yl N-methylcarbamate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260602 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS10047-90-2
  • Purity/Analytical Methods: >99.0%
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10047-90-2 / propan-2-yl N-methylcarbamate

propan-2-yl N-methylcarbamate | Carbamic acid, methyl-, 1-methylethyl ester | Isopropyl N-methyl carbamate

Standard CAS: 10047-90-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10047-90-2
Multi CAS
Yes
Molecular Formula
C5H11NO2
Molecular Weight
117.150000
Exact Mass
117.078979
SMILES
CC(C)OC(=O)NC
InChI
InChI=1S/C5H11NO2/c1-4(2)8-5(7)6-3/h4H,1-3H3,(H,6,7)
InChIKey
ZLQUUMARLOVRLO-UHFFFAOYSA-N
Synonyms
propan-2-yl N-methylcarbamate Carbamic acid, methyl-, 1-methylethyl ester Isopropyl N-methyl carbamate 1-Methylethyl N-methylcarbamate NSC-29183

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
30.68
TPSA
38.33

LogP / Solubility

WLOGP
0.75
MLOGP
0.65
XLogP3
0.7
Consensus LogP
0.7
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
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)
-2.9

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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