CAS RN: 172507-33-4
4-(3-THIENYL)BENZONITRILE
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.20250326 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS172507-33-4
- Purity/Analytical Methods: >99.0%
172507-33-4 / 4-thiophen-3-ylbenzonitrile
Basic Information
CAS
172507-33-4
Multi CAS
No
Molecular Formula
C11H7NS
Molecular Weight
185.250000
Exact Mass
185.029920
SMILES
C1=CC(=CC=C1C#N)C2=CSC=C2
InChI
InChI=1S/C11H7NS/c12-7-9-1-3-10(4-2-9)11-5-6-13-8-11/h1-6,8H
InChIKey
GRAMVGQZHXAXHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
54.47
TPSA
23.79
LogP / Solubility
WLOGP
3.29
MLOGP
2.89
XLogP3
2.9
Consensus LogP
3.03
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly 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)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
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