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CAS 420846-72-6 3-((4-Oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid molecular structure lightbox
CAS RN: 420846-72-6

3-((4-Oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid

  • Product code: SSC-150404
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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: ＞97%
  • 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 420846-72-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

420846-72-6 / 3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid

Standard CAS: 420846-72-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
420846-72-6
Multi CAS
No
Molecular Formula
C16H12N2O3
Molecular Weight
280.280000
Exact Mass
280.084792
InChI
InChI=1S/C16H12N2O3/c19-15-13-7-2-1-6-12(13)14(17-18-15)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKey
LOEQJTGFMWZFBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78.57
TPSA
83.05

LogP / Solubility

WLOGP
2.21
MLOGP
1.96
XLogP3
2.1
Consensus LogP
2.09
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-2.86

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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