Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 1g, 0.25g, 0.1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
174180-54-2 / benzyl 1-benzylindazole-3-carboxylate
Basic Information
CAS
174180-54-2
Multi CAS
No
Molecular Formula
C22H18N2O2
Molecular Weight
342.400000
Exact Mass
342.136828
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C22H18N2O2/c25-22(26-16-18-11-5-2-6-12-18)21-19-13-7-8-14-20(19)24(23-21)15-17-9-3-1-4-10-17/h1-14H,15-16H2
InChIKey
PBFSDBVIGNCTEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
21
Fraction Csp3
0.09
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
100.84
TPSA
44.12
LogP / Solubility
WLOGP
4.44
MLOGP
3.93
XLogP3
4.8
Consensus LogP
4.39
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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