![CAS 1027338-09-5 Carbonic acid, 11,12-didehydro-5,6-dihydrodibenzo[a,e]cycloocten-5-yl 4-nitrophenyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1027338-09-5.gif)
CAS RN: 1027338-09-5
Carbonic acid, 11,12-didehydro-5,6-dihydrodibenzo[a,e]cycloocten-5-yl 4-nitrophenyl ester
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5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250816 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20250316 | 1g | In stock | Shanghai | Inquiry | |
| Batchno.20260320 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20250413 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20260630 | 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1027338-09-5
- Purity/Analytical Methods: >99.0%
1027338-09-5 / (4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate
11,12-Didehydro-5,6-dihydrodibenzo[a,e]cycloocten-5-yl 4-nitrophenyl carbonate | MFCD32669778 | 11,12-didehydro-5,6-dihydrodibenzo[a,e]cycloocten-5-yl carbonic acid 4-nitrophenyl ester
Basic Information
CAS
1027338-09-5
Multi CAS
No
Molecular Formula
C23H15NO5
Molecular Weight
385.400000
Exact Mass
385.095023
SMILES
C1C(C2=CC=CC=C2C#CC3=CC=CC=C31)OC(=O)OC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H15NO5/c25-23(28-20-13-11-19(12-14-20)24(26)27)29-22-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-21(17)22/h1-8,11-14,22H,15H2
InChIKey
MXZMBHWSLRRSHR-UHFFFAOYSA-N
Synonyms
11,12-Didehydro-5,6-dihydrodibenzo[a,e]cycloocten-5-yl 4-nitrophenyl carbonate
MFCD32669778
11,12-didehydro-5,6-dihydrodibenzo[a,e]cycloocten-5-yl carbonic acid 4-nitrophenyl ester
SCHEMBL269199
LCZC1189
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
105.51
TPSA
78.67
LogP / Solubility
WLOGP
4.81
MLOGP
4.25
XLogP3
5.5
Consensus LogP
4.85
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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