CAS RN: 1046817-22-4
1-methylcyclopropyl 4-nitrophenyl carbonate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250622 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1046817-22-4
- Purity/Analytical Methods: >99.0%
1046817-22-4 / (1-methylcyclopropyl) (4-nitrophenyl) carbonate
1-methylcyclopropyl 4-nitrophenyl carbonate | DTXSID90728302 | RefChem:232033
Basic Information
CAS
1046817-22-4
Multi CAS
No
Molecular Formula
C11H11NO5
Molecular Weight
237.210000
Exact Mass
237.063722
SMILES
CC1(CC1)OC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO5/c1-11(6-7-11)17-10(13)16-9-4-2-8(3-5-9)12(14)15/h2-5H,6-7H2,1H3
InChIKey
JHDOETPMTMBQTH-UHFFFAOYSA-N
Synonyms
1-methylcyclopropyl 4-nitrophenyl carbonate
DTXSID90728302
RefChem:232033
DTXCID30679046
1-Methylcyclopropyl (4-nitrophenyl) carbonate
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
57.84
TPSA
78.67
LogP / Solubility
WLOGP
2.66
MLOGP
2.35
XLogP3
2.6
Consensus LogP
2.54
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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