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 | Beijing | Inquiry |
345971-25-7 / 2-(5-formyl-1H-pyrrol-2-yl)acetic acid
Basic Information
CAS
345971-25-7
Multi CAS
No
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
InChI
InChI=1S/C7H7NO3/c9-4-6-2-1-5(8-6)3-7(10)11/h1-2,4,8H,3H2,(H,10,11)
InChIKey
DWFQTXDHXLWUEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.52
TPSA
70.16
LogP / Solubility
WLOGP
0.45
MLOGP
0.39
Consensus LogP
0.28
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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