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CAS 852706-19-5 4-BENZYL-1,5-DIOXO-2,3,4,5-TETRAHYDROPYRROLO[1,2-A]QUINAZOLINE-3A(1H)-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 852706-19-5

4-BENZYL-1,5-DIOXO-2,3,4,5-TETRAHYDROPYRROLO[1,2-A]QUINAZOLINE-3A(1H)-CARBOXYLIC ACID

  • Product code: SSC-193594
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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 852706-19-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

852706-19-5 / 4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid

Standard CAS: 852706-19-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
852706-19-5
Multi CAS
No
Molecular Formula
C19H16N2O4
Molecular Weight
336.300000
Exact Mass
336.111007
InChI
InChI=1S/C19H16N2O4/c22-16-10-11-19(18(24)25)20(12-13-6-2-1-3-7-13)17(23)14-8-4-5-9-15(14)21(16)19/h1-9H,10-12H2,(H,24,25)
InChIKey
MTCHGDJCSLRYII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
89.84
TPSA
77.92

LogP / Solubility

WLOGP
2.25
MLOGP
2
XLogP3
1.6
Consensus LogP
1.95
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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