CAS RN: 52034-38-5
4-(3-FORMYL-2,5-DIMETHYL-1H-PYRROL-1-YL)BENZENECARBOXYLIC ACID
- Product code: SSC-159102
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 |
52034-38-5 / 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid
Basic Information
CAS
52034-38-5
Multi CAS
No
Molecular Formula
C14H13NO3
Molecular Weight
243.260000
Exact Mass
243.089543
InChI
InChI=1S/C14H13NO3/c1-9-7-12(8-16)10(2)15(9)13-5-3-11(4-6-13)14(17)18/h3-8H,1-2H3,(H,17,18)
InChIKey
GPYVXQQXXCPCGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.59
TPSA
59.3
LogP / Solubility
WLOGP
2.6
MLOGP
2.3
XLogP3
2.1
Consensus LogP
2.33
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly 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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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