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CAS 1260857-16-6 4-[4-(2-Hydroxyethyl)-1H-pyrrole-3-carbonyloxyMethyl]-1H-pyrrole-3-carboxylic Acid (Clavulanic Acid IMpurity) molecular structure lightbox
CAS RN: 1260857-16-6

4-[4-(2-Hydroxyethyl)-1H-pyrrole-3-carbonyloxyMethyl]-1H-pyrrole-3-carboxylic Acid (Clavulanic Acid IMpurity)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260303 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1260857-16-6
  • Purity/Analytical Methods: >99.0%
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1260857-16-6 / 4-[[4-(2-hydroxyethyl)-1H-pyrrole-3-carbonyl]oxymethyl]-1H-pyrrole-3-carboxylic acid

Standard CAS: 1260857-16-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260857-16-6
Multi CAS
No
Molecular Formula
C13H14N2O5
Molecular Weight
278.260000
Exact Mass
278.090272
SMILES
C1=C(C(=CN1)C(=O)OCC2=CNC=C2C(=O)O)CCO
InChI
InChI=1S/C13H14N2O5/c16-2-1-8-3-14-6-11(8)13(19)20-7-9-4-15-5-10(9)12(17)18/h3-6,14-16H,1-2,7H2,(H,17,18)
InChIKey
ACHZUSGZSRDYHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
68.45
TPSA
115.41

LogP / Solubility

WLOGP
0.93
MLOGP
0.83
XLogP3
-0.1
Consensus LogP
0.55
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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