CAS RN: 1167442-54-7
2-(tert-Butyl)phthalazin-1(2H)-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260628 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB889020
1167442-54-7 / 2-tert-butylphthalazin-1-one
2-(tert-Butyl)phthalazin-1(2H)-one | 2-tert-butylphthalazin-1-one | SCHEMBL10233349
Basic Information
CAS
1167442-54-7
Multi CAS
No
Molecular Formula
C12H14N2O
Molecular Weight
202.250000
Exact Mass
202.110613
SMILES
CC(C)(C)N1C(=O)C2=CC=CC=C2C=N1
InChI
InChI=1S/C12H14N2O/c1-12(2,3)14-11(15)10-7-5-4-6-9(10)8-13-14/h4-8H,1-3H3
InChIKey
YEOCCXFWJOYEMB-UHFFFAOYSA-N
Synonyms
2-(tert-Butyl)phthalazin-1(2H)-one
2-tert-butylphthalazin-1-one
SCHEMBL10233349
2-(t-Butyl)phthalaZin-1(2H)-one
MFCD32068184
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
61
TPSA
34.89
LogP / Solubility
WLOGP
2.15
MLOGP
1.89
XLogP3
1.6
Consensus LogP
1.88
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43
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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