CAS RN: 72899-94-6
4-(5-METHYL-1H-PYRAZOL-1-YL)BENZOIC ACID
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS72899-94-6
- Purity/Analytical Methods: >99.0%
72899-94-6 / 4-(5-methylpyrazol-1-yl)benzoic acid
Basic Information
CAS
72899-94-6
Multi CAS
No
Molecular Formula
C11H10N2O2
Molecular Weight
202.210000
Exact Mass
202.074228
InChI
InChI=1S/C11H10N2O2/c1-8-6-7-12-13(8)10-4-2-9(3-5-10)11(14)15/h2-7H,1H3,(H,14,15)
InChIKey
MJTSOUSVHDKPCQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.26
TPSA
55.12
LogP / Solubility
WLOGP
1.88
MLOGP
1.65
XLogP3
1.8
Consensus LogP
1.78
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.62
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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