CAS RN: 15868-62-9
7-METHOXY-2,3-DIMETHYL-4-NITRO-1-BENZOFURAN
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.20260608 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS15868-62-9
- Purity/Analytical Methods: >99.0%
15868-62-9 / 7-methoxy-2,3-dimethyl-4-nitro-1-benzofuran
Basic Information
CAS
15868-62-9
Multi CAS
No
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
SMILES
CC1=C(OC2=C(C=CC(=C12)[N+](=O)[O-])OC)C
InChI
InChI=1S/C11H11NO4/c1-6-7(2)16-11-9(15-3)5-4-8(10(6)11)12(13)14/h4-5H,1-3H3
InChIKey
TYJRNAWRIUWZFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
58.89
TPSA
65.51
LogP / Solubility
WLOGP
2.97
MLOGP
2.61
XLogP3
2.9
Consensus LogP
2.83
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
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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