CAS RN: 65881-56-3
5-ETHYL-4-(METHOXYCARBONYL)-3-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID
- Product code: SSC-175506
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
65881-56-3 / 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methylbenzenesulfonate
Basic Information
CAS
65881-56-3
Multi CAS
Yes
Molecular Formula
C16H18N4O5S
Molecular Weight
378.400000
Exact Mass
378.099791
InChI
InChI=1S/C16H18N4O5S/c1-11-4-6-12(7-5-11)26(23,24)25-9-8-20-10-17-14-13(20)15(21)19(3)16(22)18(14)2/h4-7,10H,8-9H2,1-3H3
InChIKey
HZMGDVXJMWMSIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
9
Molar refractivity
94.53
TPSA
105.19
LogP / Solubility
WLOGP
0.15
MLOGP
0.15
XLogP3
0.8
Consensus LogP
0.37
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-4.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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