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CAS 313701-92-7 5-(2,5-DIMETHYL-PYRROL-1-YL)-2-HYDROXY-BENZOIC ACID molecular structure lightbox
CAS RN: 313701-92-7

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

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260619 100mg In stock Inquiry
Batchno.20250213 1g In stock Inquiry
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Batchno.20251012 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS313701-92-7
  • Purity/Analytical Methods: >99.0%
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313701-92-7 / 5-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzoic acid

Standard CAS: 313701-92-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
313701-92-7
Multi CAS
No
Molecular Formula
C13H13NO3
Molecular Weight
231.250000
Exact Mass
231.089543
InChI
InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-12(15)11(7-10)13(16)17/h3-7,15H,1-2H3,(H,16,17)
InChIKey
LBDOGIZEEBHJSE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.87
TPSA
62.46

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
3.7
Consensus LogP
2.8
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.36

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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