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CAS 4005-05-4 4-(2-METHYL-4-OXO-4 H-QUINAZOLIN-3-YL)-BENZOIC ACID molecular structure lightbox
CAS RN: 4005-05-4

4-(2-METHYL-4-OXO-4 H-QUINAZOLIN-3-YL)-BENZOIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260701 500mg Out of stock 15 business days Inquiry
  • Product code: SSC-147927
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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 4005-05-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

4005-05-4 / 4-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid

Standard CAS: 4005-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4005-05-4
Multi CAS
No
Molecular Formula
C16H12N2O3
Molecular Weight
280.280000
Exact Mass
280.084792
InChI
InChI=1S/C16H12N2O3/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(7-9-12)16(20)21/h2-9H,1H3,(H,20,21)
InChIKey
KZZXWFMSTZOYOO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.04
TPSA
72.19

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
1.7
Consensus LogP
2.07
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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