CAS RN: 16015-53-5
3-ETHYL-4-OXO-3,4-DIHYDRO-PHTHALAZINE-1-CARBOXYLIC ACID METHYL ESTER
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS16015-53-5
- Purity/Analytical Methods: >99.0%
16015-53-5 / methyl 3-ethyl-4-oxophthalazine-1-carboxylate
Basic Information
CAS
16015-53-5
Multi CAS
No
Molecular Formula
C12H12N2O3
Molecular Weight
232.230000
Exact Mass
232.084792
SMILES
CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OC
InChI
InChI=1S/C12H12N2O3/c1-3-14-11(15)9-7-5-4-6-8(9)10(13-14)12(16)17-2/h4-7H,3H2,1-2H3
InChIKey
BGSAXKXIRNJTRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
63.02
TPSA
61.19
LogP / Solubility
WLOGP
1.2
MLOGP
1.06
XLogP3
1.5
Consensus LogP
1.25
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately 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)
-3.28
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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