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CAS 55540-44-8 2-(2-FORMYL-1H-PYRROL-1-YL)BENZOIC ACID molecular structure lightbox
CAS RN: 55540-44-8

2-(2-FORMYL-1H-PYRROL-1-YL)BENZOIC ACID

  • Product code: SSC-163467
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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: ≥95%
  • 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 55540-44-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

55540-44-8 / 2-(2-formylpyrrol-1-yl)benzoic acid

Standard CAS: 55540-44-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
55540-44-8
Multi CAS
No
Molecular Formula
C12H9NO3
Molecular Weight
215.200000
Exact Mass
215.058243
InChI
InChI=1S/C12H9NO3/c14-8-9-4-3-7-13(9)11-6-2-1-5-10(11)12(15)16/h1-8H,(H,15,16)
InChIKey
NVHZUSLVNBVTHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.12
TPSA
59.3

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
1.6
Consensus LogP
1.78
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
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
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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