CAS RN: 61051-67-0
4-OXO-3,4-DIHYDRO-PHTHALAZINE-1-CARBOXYLIC ACID HYDRAZIDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS61051-67-0
- Purity/Analytical Methods: >99.0%
61051-67-0 / 4-oxo-3H-phthalazine-1-carbohydrazide
Basic Information
CAS
61051-67-0
Multi CAS
Yes
Molecular Formula
C9H8N4O2
Molecular Weight
204.190000
Exact Mass
204.064726
InChI
InChI=1S/C9H8N4O2/c10-11-9(15)7-5-3-1-2-4-6(5)8(14)13-12-7/h1-4H,10H2,(H,11,15)(H,13,14)
InChIKey
GCZPFBAKQFXQER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
54.02
TPSA
100.87
LogP / Solubility
WLOGP
-0.47
MLOGP
-0.42
XLogP3
-0.3
Consensus LogP
-0.4
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-0.89
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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