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CAS 1091621-61-2 Loxoprofen Ring-opening IMpurity molecular structure lightbox
CAS RN: 1091621-61-2

Loxoprofen Ring-opening IMpurity

  • Product code: SSC-010259
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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 1091621-61-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1091621-61-2 / 6-[4-(1-carboxyethyl)phenyl]-5-oxohexanoic acid

Loxoprofen Ring-opening Impurity | 6-(4-(1-carboxyethyl)phenyl)-5-oxohexanoic acid | 4-(1-Carboxyethyl)-delta-oxo-benzenehexanoic Acid

Standard CAS: 1091621-61-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1091621-61-2
Multi CAS
No
Molecular Formula
C15H18O5
Molecular Weight
278.300000
Exact Mass
278.115424
SMILES
CC(C1=CC=C(C=C1)CC(=O)CCCC(=O)O)C(=O)O
InChI
InChI=1S/C15H18O5/c1-10(15(19)20)12-7-5-11(6-8-12)9-13(16)3-2-4-14(17)18/h5-8,10H,2-4,9H2,1H3,(H,17,18)(H,19,20)
InChIKey
ALZUIVGLLMTAMW-UHFFFAOYSA-N
Synonyms
Loxoprofen Ring-opening Impurity 6-(4-(1-carboxyethyl)phenyl)-5-oxohexanoic acid 4-(1-Carboxyethyl)-delta-oxo-benzenehexanoic Acid 6-[4-(1-carboxyethyl)phenyl]-5-oxohexanoic acid MFCD30718687

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.69
TPSA
91.67

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
1.4
Consensus LogP
1.87
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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