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CAS 122628-50-6 PYRROLOQUINOLINE QUINONE DISODIUM SALT molecular structure lightbox
CAS RN: 122628-50-6

PYRROLOQUINOLINE QUINONE DISODIUM SALT

  • Product code: SSC-025701
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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 122628-50-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

122628-50-6 / disodium;2-carboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate

Standard CAS: 122628-50-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
122628-50-6
Multi CAS
No
Molecular Formula
C14H4N2Na2O8
Molecular Weight
374.170000
Exact Mass
373.976304
SMILES
C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C14H6N2O8.2Na/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18;;/h1-2,15H,(H,19,20)(H,21,22)(H,23,24);;/q;2*+1/p-2
InChIKey
UFVBOGYDCJNLPM-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
2
Molar refractivity
68.3
TPSA
180.38

LogP / Solubility

WLOGP
-8.11
MLOGP
-7.12
XLogP3
-8.11
Consensus LogP
-7.78
Log S (ESOL)
2.84
Class (ESOL)
Highly soluble
Log S (Ali)
3.23
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.28
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-10.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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