Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g
- Available purity: ≥97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
69604-00-8 / ethyl 5-nitro-1-benzofuran-2-carboxylate
Basic Information
CAS
69604-00-8
Multi CAS
Yes
Molecular Formula
C11H9NO5
Molecular Weight
235.190000
Exact Mass
235.048072
InChI
InChI=1S/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
InChIKey
ATHBGWVHAWGMAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
58.82
TPSA
82.58
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2.7
Consensus LogP
2.48
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
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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2,3-Dihydrobenzofuran-5-sulfonyl Chloride
- CAS RN: 115010-11-2
- Product Code: ICTD3553
- Purity/Analytical method: >98.0%(GC)
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