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: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- 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.
267413-29-6 / 1-methylindazole-6-carbonitrile
Basic Information
CAS
267413-29-6
Multi CAS
No
Molecular Formula
C9H7N3
Molecular Weight
157.170000
Exact Mass
157.063997
SMILES
CN1C2=C(C=CC(=C2)C#N)C=N1
InChI
InChI=1S/C9H7N3/c1-12-9-4-7(5-10)2-3-8(9)6-11-12/h2-4,6H,1H3
InChIKey
WMKXQAVXMOAOAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
3
Molar refractivity
45.43
TPSA
41.61
LogP / Solubility
WLOGP
1.44
MLOGP
1.27
XLogP3
1.8
Consensus LogP
1.5
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
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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![CAS 267431-79-8 N-{3-[(2,6-DiMethylphenyl)aMino]-1-Methyl-2-buten-1-ylidene}-2,6-diMethylbenzenaMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/267431-79-8.gif)
