Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
6281-23-8 / 3-(5-nitrofuran-2-yl)prop-2-enoic acid
Basic Information
CAS
6281-23-8
Multi CAS
Yes
Molecular Formula
C7H5NO5
Molecular Weight
183.120000
Exact Mass
183.016772
InChI
InChI=1S/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)
InChIKey
LWOWNIPZHGWKNR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.03
TPSA
93.58
LogP / Solubility
WLOGP
1.29
MLOGP
1.13
XLogP3
0.7
Consensus LogP
1.04
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
