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CAS 22311-77-9 3-FURAN-2-YLMETHYLENE-2,3-DIHYDRO-1H-CYCLOPENTA[B]QUINOLINE-9-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 22311-77-9

3-FURAN-2-YLMETHYLENE-2,3-DIHYDRO-1H-CYCLOPENTA[B]QUINOLINE-9-CARBOXYLIC ACID

  • Product code: SSC-108722
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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 22311-77-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

22311-77-9 / (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid

Standard CAS: 22311-77-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22311-77-9
Multi CAS
No
Molecular Formula
C18H13NO3
Molecular Weight
291.300000
Exact Mass
291.089543
SMILES
C\1CC2=C(C3=CC=CC=C3N=C2/C1=C/C4=CC=CO4)C(=O)O
InChI
InChI=1S/C18H13NO3/c20-18(21)16-13-5-1-2-6-15(13)19-17-11(7-8-14(16)17)10-12-4-3-9-22-12/h1-6,9-10H,7-8H2,(H,20,21)/b11-10+
InChIKey
XKJDVMNUZMIEAT-ZHACJKMWSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.6
TPSA
63.33

LogP / Solubility

WLOGP
4.01
MLOGP
3.54
XLogP3
3
Consensus LogP
3.52
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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)
-1.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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