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CAS 101494-94-4 8-CHLOROPHTHALAZIN-1(2H)-ONE molecular structure lightbox
CAS RN: 101494-94-4

8-CHLOROPHTHALAZIN-1(2H)-ONE

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260430 100mg Out of stock Inquiry
Batchno.20260630 1g Out of stock Inquiry
Batchno.20250615 250mg In stock Shenzhen Inquiry
Batchno.20260307 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS101494-94-4
  • Purity/Analytical Methods: >99.0%
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101494-94-4 / 8-chloro-2H-phthalazin-1-one

8-Chloro-1(2H)-phthalazinone | RefChem:311896 | 8-Chlorophthalazin-1(2H)-one

Standard CAS: 101494-94-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101494-94-4
Multi CAS
Yes
Molecular Formula
C8H5ClN2O
Molecular Weight
180.590000
Exact Mass
180.009041
SMILES
C1=CC2=C(C(=C1)Cl)C(=O)NN=C2
InChI
InChI=1S/C8H5ClN2O/c9-6-3-1-2-5-4-10-11-8(12)7(5)6/h1-4H,(H,11,12)
InChIKey
LLXGUIBZJQLYJE-UHFFFAOYSA-N
Synonyms
8-Chloro-1(2H)-phthalazinone RefChem:311896 8-Chlorophthalazin-1(2H)-one 8-CHLORO-2H-PHTHALAZIN-1-ONE MFCD22581637

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.37
TPSA
45.75

LogP / Solubility

WLOGP
1.58
MLOGP
1.38
XLogP3
1.3
Consensus LogP
1.42
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

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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