CAS RN: 52605-87-5
1H-Imidazole-4-acetic acid, 5-(methoxycarbonyl)-, methyl ester
- Product code: SSC-159728
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
52605-87-5 / methyl 5-(2-methoxy-2-oxoethyl)-1H-imidazole-4-carboxylate
Basic Information
CAS
52605-87-5
Multi CAS
Yes
Molecular Formula
C8H10N2O4
Molecular Weight
198.180000
Exact Mass
198.064057
InChI
InChI=1S/C8H10N2O4/c1-13-6(11)3-5-7(8(12)14-2)10-4-9-5/h4H,3H2,1-2H3,(H,9,10)
InChIKey
VWEGSUGWGOBEMJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
45.65
TPSA
81.28
LogP / Solubility
WLOGP
-0.09
MLOGP
-0.08
XLogP3
0.1
Consensus LogP
-0.02
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
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)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 52611-75-3
- Product Code: starshine_CAS52611-75-3
- Purity/Analytical method: >99.0%
