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CAS 214541-51-2 4-(1H-INDAZOL-3-YL)BUTAN-2-ONE molecular structure lightbox
CAS RN: 214541-51-2

4-(1H-INDAZOL-3-YL)BUTAN-2-ONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250327 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS214541-51-2
  • Purity/Analytical Methods: >99.0%
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214541-51-2 / 4-(2H-indazol-3-yl)butan-2-one

Standard CAS: 214541-51-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214541-51-2
Multi CAS
No
Molecular Formula
C11H12N2O
Molecular Weight
188.230000
Exact Mass
188.094963
SMILES
CC(=O)CCC1=C2C=CC=CC2=NN1
InChI
InChI=1S/C11H12N2O/c1-8(14)6-7-11-9-4-2-3-5-10(9)12-13-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
CDLAOGKXZIBTLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.1
TPSA
45.75

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
1.5
Consensus LogP
1.8
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-2.39

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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