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CAS 22048-71-1 [4-(1H-pyrrol-1-yl)phenyl]acetic acid molecular structure lightbox
CAS RN: 22048-71-1

[4-(1H-pyrrol-1-yl)phenyl]acetic acid

  • Product code: SSC-106059
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22048-71-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

22048-71-1 / 2-(4-pyrrol-1-ylphenyl)acetic acid

Standard CAS: 22048-71-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22048-71-1
Multi CAS
No
Molecular Formula
C12H11NO2
Molecular Weight
201.220000
Exact Mass
201.078979
SMILES
C1=CN(C=C1)C2=CC=C(C=C2)CC(=O)O
InChI
InChI=1S/C12H11NO2/c14-12(15)9-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-8H,9H2,(H,14,15)
InChIKey
KCZGWRZYJZGMQW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.11
TPSA
42.23

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
1.8
Consensus LogP
1.92
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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