CAS RN: 1159511-27-9
1-(2-Methyl-2H-indazol-4-yl)ethan-1-one
Product Availability
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS1159511-27-9
- Purity/Analytical Methods: >99.0%
1159511-27-9 / 1-(2-methylindazol-4-yl)ethanone
4-Acetyl-2-methyl-2H-indazole | 1-(2-Methyl-2H-indazol-4-yl)ethan-1-one | 1-(2-methylindazol-4-yl)ethanone
Basic Information
CAS
1159511-27-9
Multi CAS
No
Molecular Formula
C10H10N2O
Molecular Weight
174.200000
Exact Mass
174.079313
SMILES
CC(=O)C1=CC=CC2=NN(C=C21)C
InChI
InChI=1S/C10H10N2O/c1-7(13)8-4-3-5-10-9(8)6-12(2)11-10/h3-6H,1-2H3
InChIKey
SZIZXIWWAVDLEP-UHFFFAOYSA-N
Synonyms
4-Acetyl-2-methyl-2H-indazole
1-(2-Methyl-2H-indazol-4-yl)ethan-1-one
1-(2-methylindazol-4-yl)ethanone
1-(2-METHYL-2H-INDAZOL-4-YL)ETHANONE
MFCD11869770
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
50.72
TPSA
34.89
LogP / Solubility
WLOGP
1.78
MLOGP
1.56
XLogP3
1.3
Consensus LogP
1.55
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.52
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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2-Methyl-2H-indazol-4-ol
- CAS RN: 1159511-40-6
- Product Code: starshine_CAS1159511-40-6
- Purity/Analytical method: >99.0%
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