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CAS 313701-78-9 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid molecular structure lightbox
CAS RN: 313701-78-9

3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250813 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS313701-78-9
  • Purity/Analytical Methods: >99.0%
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313701-78-9 / 3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid

Standard CAS: 313701-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
313701-78-9
Multi CAS
No
Molecular Formula
C14H15NO2
Molecular Weight
229.270000
Exact Mass
229.110279
InChI
InChI=1S/C14H15NO2/c1-9-4-7-12(14(16)17)8-13(9)15-10(2)5-6-11(15)3/h4-8H,1-3H3,(H,16,17)
InChIKey
ALKSDHRUSDCLSX-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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