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CAS 409353-42-0 3-(3-FORMYL-2,5-DIMETHYL-PYRROL-1-YL)-BENZOIC ACID molecular structure lightbox
CAS RN: 409353-42-0

3-(3-FORMYL-2,5-DIMETHYL-PYRROL-1-YL)-BENZOIC ACID

  • Product code: SSC-149337
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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 409353-42-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

409353-42-0 / 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoic acid

Standard CAS: 409353-42-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
409353-42-0
Multi CAS
No
Molecular Formula
C14H13NO3
Molecular Weight
243.260000
Exact Mass
243.089543
InChI
InChI=1S/C14H13NO3/c1-9-6-12(8-16)10(2)15(9)13-5-3-4-11(7-13)14(17)18/h3-8H,1-2H3,(H,17,18)
InChIKey
NSUJXPAWDKAXDQ-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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