CAS RN: 202124-67-2
5-Cyanoindole-1-acetic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250507 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC926468
202124-67-2 / 2-(5-cyanoindol-1-yl)acetic acid
Basic Information
CAS
202124-67-2
Multi CAS
No
Molecular Formula
C11H8N2O2
Molecular Weight
200.190000
Exact Mass
200.058578
SMILES
C1=CC2=C(C=CN2CC(=O)O)C=C1C#N
InChI
InChI=1S/C11H8N2O2/c12-6-8-1-2-10-9(5-8)3-4-13(10)7-11(14)15/h1-5H,7H2,(H,14,15)
InChIKey
VKTAXUOHHZJUMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.29
TPSA
66.02
LogP / Solubility
WLOGP
1.6
MLOGP
1.41
XLogP3
1.4
Consensus LogP
1.47
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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