CAS RN: 59085-15-3
4-(2-CARBOXYETHYL)-4-NITRO HEPTANEDIOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250104 | 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-167474
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | 97% | 0 Out of Stock | Beijing | Inquiry |
59085-15-3 / 4-(2-carboxyethyl)-4-nitroheptanedioic acid
Basic Information
CAS
59085-15-3
Multi CAS
No
Molecular Formula
C10H15NO8
Molecular Weight
277.230000
Exact Mass
277.079766
InChI
InChI=1S/C10H15NO8/c12-7(13)1-4-10(11(18)19,5-2-8(14)15)6-3-9(16)17/h1-6H2,(H,12,13)(H,14,15)(H,16,17)
InChIKey
JCMYUFMDOYGRKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.7
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
3
Molar refractivity
60.33
TPSA
155.04
LogP / Solubility
WLOGP
0.6
MLOGP
0.53
XLogP3
-0.6
Consensus LogP
0.18
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
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)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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