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CAS 86688-96-2 (PYRROL-3-YL)-ACETIC ACID molecular structure lightbox
CAS RN: 86688-96-2

(PYRROL-3-YL)-ACETIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250722 100mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS86688-96-2
  • Purity/Analytical Methods: >99.0%
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86688-96-2 / 2-(1H-pyrrol-3-yl)acetic acid

Standard CAS: 86688-96-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86688-96-2
Multi CAS
Yes
Molecular Formula
C6H7NO2
Molecular Weight
125.130000
Exact Mass
125.047678
InChI
InChI=1S/C6H7NO2/c8-6(9)3-5-1-2-7-4-5/h1-2,4,7H,3H2,(H,8,9)
InChIKey
LAZKLUQBPMKCFN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
32.13
TPSA
53.09

LogP / Solubility

WLOGP
0.64
MLOGP
0.56
XLogP3
0.2
Consensus LogP
0.47
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03

Drug-likeness / Medicinal Chemistry

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

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