CAS RN: 52034-37-4
4-(3-FORMYL-2,5-DIMETHYL-PYRROL-1-YL)-BENZOIC ACID ETHYL ESTER
- Product code: SSC-159101
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 | Shanghai | Inquiry |
52034-37-4 / ethyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
Basic Information
CAS
52034-37-4
Multi CAS
No
Molecular Formula
C16H17NO3
Molecular Weight
271.310000
Exact Mass
271.120843
InChI
InChI=1S/C16H17NO3/c1-4-20-16(19)13-5-7-15(8-6-13)17-11(2)9-14(10-18)12(17)3/h5-10H,4H2,1-3H3
InChIKey
INHIPLWUOJQIIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
76.59
TPSA
48.3
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
2.8
Consensus LogP
2.87
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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