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CAS 2257-64-9 (1,4-DIOXO-3,4-DIHYDROPHTHALAZIN-2(1H)-YL)ACETIC ACID molecular structure lightbox
CAS RN: 2257-64-9

(1,4-DIOXO-3,4-DIHYDROPHTHALAZIN-2(1H)-YL)ACETIC ACID

  • Product code: SSC-110359
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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 2257-64-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2257-64-9 / 2-(1,4-dioxo-3H-phthalazin-2-yl)acetic acid

Standard CAS: 2257-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2257-64-9
Multi CAS
No
Molecular Formula
C10H8N2O4
Molecular Weight
220.180000
Exact Mass
220.048407
SMILES
C1=CC=C2C(=C1)C(=O)NN(C2=O)CC(=O)O
InChI
InChI=1S/C10H8N2O4/c13-8(14)5-12-10(16)7-4-2-1-3-6(7)9(15)11-12/h1-4H,5H2,(H,11,15)(H,13,14)
InChIKey
DSVPRFSMRMXXKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.46
TPSA
92.16

LogP / Solubility

WLOGP
-0.23
MLOGP
-0.2
XLogP3
0.2
Consensus LogP
-0.08
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-4.22

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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