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CAS 174636-96-5 4-QUINOLINECARBOXYLIC ACID,5-METHYL-2-PHENYL- molecular structure lightbox
CAS RN: 174636-96-5

4-QUINOLINECARBOXYLIC ACID,5-METHYL-2-PHENYL-

  • Product code: SSC-076609
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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 174636-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

174636-96-5 / 5-methyl-2-phenylquinoline-4-carboxylic acid

Standard CAS: 174636-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174636-96-5
Multi CAS
No
Molecular Formula
C17H13NO2
Molecular Weight
263.290000
Exact Mass
263.094629
SMILES
CC1=C2C(=CC=C1)N=C(C=C2C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C17H13NO2/c1-11-6-5-9-14-16(11)13(17(19)20)10-15(18-14)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,20)
InChIKey
XIIRDKOFVHVTQL-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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