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CAS 91587-99-4 (4-OXO-3,4-DIHYDROPHTHALAZIN-1-YL)ACETONITRILE molecular structure lightbox
CAS RN: 91587-99-4

(4-OXO-3,4-DIHYDROPHTHALAZIN-1-YL)ACETONITRILE

Product Availability

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260316 5mg / 25mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS91587-99-4
  • Purity/Analytical Methods: >99.0%
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91587-99-4 / 2-(4-oxo-3H-phthalazin-1-yl)acetonitrile

Standard CAS: 91587-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91587-99-4
Multi CAS
No
Molecular Formula
C10H7N3O
Molecular Weight
185.180000
Exact Mass
185.058912
InChI
InChI=1S/C10H7N3O/c11-6-5-9-7-3-1-2-4-8(7)10(14)13-12-9/h1-4H,5H2,(H,13,14)
InChIKey
NZENSMZSTAMKKA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.68
TPSA
69.54

LogP / Solubility

WLOGP
0.99
MLOGP
0.87
XLogP3
0.9
Consensus LogP
0.92
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-3.15

Drug-likeness / Medicinal Chemistry

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

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