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CAS 90689-39-7 (1-OXO-1 H-PHTHALAZIN-2-YL)-ACETIC ACID molecular structure lightbox
CAS RN: 90689-39-7

(1-OXO-1 H-PHTHALAZIN-2-YL)-ACETIC ACID

  • Product code: SSC-203318
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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 90689-39-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

90689-39-7 / 2-(1-oxophthalazin-2-yl)acetic acid

Standard CAS: 90689-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90689-39-7
Multi CAS
No
Molecular Formula
C10H8N2O3
Molecular Weight
204.180000
Exact Mass
204.053492
InChI
InChI=1S/C10H8N2O3/c13-9(14)6-12-10(15)8-4-2-1-3-7(8)5-11-12/h1-5H,6H2,(H,13,14)
InChIKey
GXRUGARSVAZFHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.64
TPSA
72.19

LogP / Solubility

WLOGP
0.48
MLOGP
0.42
XLogP3
0.2
Consensus LogP
0.37
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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