CAS RN: 899809-64-4
2-Propenoic acid, 3-(5-nitro-1-cyclohexen-1-yl)-, (2E)-
- Product code: SSC-202238
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: 1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
899809-64-4 / (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid
Basic Information
CAS
899809-64-4
Multi CAS
Yes
Molecular Formula
C9H11NO4
Molecular Weight
197.190000
Exact Mass
197.068808
InChI
InChI=1S/C9H11NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h2,4-5,8H,1,3,6H2,(H,11,12)/b5-4+
InChIKey
PEYXGOWSKLZBEO-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.49
TPSA
80.44
LogP / Solubility
WLOGP
1.38
MLOGP
1.22
XLogP3
1.1
Consensus LogP
1.23
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-2.94
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
2
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