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CAS 500728-34-7 2,5-DIMETHYL-1-O-TOLYL-1H-PYRROLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 500728-34-7

2,5-DIMETHYL-1-O-TOLYL-1H-PYRROLE-3-CARBOXYLIC ACID

  • Product code: SSC-156409
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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 500728-34-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

500728-34-7 / 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylic acid

Standard CAS: 500728-34-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
500728-34-7
Multi CAS
No
Molecular Formula
C14H15NO2
Molecular Weight
229.270000
Exact Mass
229.110279
InChI
InChI=1S/C14H15NO2/c1-9-6-4-5-7-13(9)15-10(2)8-12(11(15)3)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKey
UTVAQKWEKCHEIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.94
TPSA
42.23

LogP / Solubility

WLOGP
3.1
MLOGP
2.73
XLogP3
3
Consensus LogP
2.94
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-1.92

Drug-likeness / Medicinal Chemistry

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

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