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CAS 181048-54-4 4-QUINOLINECARBOXYLIC ACID,7-METHYL-2-PHENYL- molecular structure lightbox
CAS RN: 181048-54-4

4-QUINOLINECARBOXYLIC ACID,7-METHYL-2-PHENYL-

  • Product code: SSC-082341
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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: 0.25g
  • 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 181048-54-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

181048-54-4 / 7-methyl-2-phenylquinoline-4-carboxylic acid

Standard CAS: 181048-54-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181048-54-4
Multi CAS
No
Molecular Formula
C17H13NO2
Molecular Weight
263.290000
Exact Mass
263.094629
SMILES
CC1=CC2=C(C=C1)C(=CC(=N2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C17H13NO2/c1-11-7-8-13-14(17(19)20)10-15(18-16(13)9-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)
InChIKey
FTDDWOPSQXABQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
78.88
TPSA
50.19

LogP / Solubility

WLOGP
3.91
MLOGP
3.45
XLogP3
3.7
Consensus LogP
3.69
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55

Drug-likeness / Medicinal Chemistry

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

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