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CAS 1185318-54-0 1-Chloro-4-(methyl-d3)-phthalazine molecular structure lightbox
CAS RN: 1185318-54-0

1-Chloro-4-(methyl-d3)-phthalazine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250907 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: LINC889853
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1185318-54-0 / 1-chloro-4-(trideuteriomethyl)phthalazine

1-Chloro-4-(methyl-d3)-phthalazine | AKOS015944502 | CS-17847

Standard CAS: 1185318-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185318-54-0
Multi CAS
No
Molecular Formula
C9H7ClN2
Molecular Weight
181.630000
Exact Mass
181.048606
SMILES
[2H]C([2H])([2H])C1=NN=C(C2=CC=CC=C21)Cl
InChI
InChI=1S/C9H7ClN2/c1-6-7-4-2-3-5-8(7)9(10)12-11-6/h2-5H,1H3/i1D3
InChIKey
IEDBAGGSOLFBBH-FIBGUPNXSA-N
Synonyms
1-Chloro-4-(methyl-d3)-phthalazine AKOS015944502 CS-17847 F92495

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.11
H-bond acceptors
2
Molar refractivity
49.29
TPSA
25.78

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-1.97

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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