[email protected]
CAS 121005-01-4 2-((2-Chlorophenyl)Amino)Nicotinonitrile molecular structure lightbox
CAS RN: 121005-01-4

2-((2-Chlorophenyl)Amino)Nicotinonitrile

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250906 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS121005-01-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

121005-01-4 / 2-(2-chloroanilino)pyridine-3-carbonitrile

2-((2-Chlorophenyl)amino)nicotinonitrile | MFCD11127254 | 2-(2-chloroanilino)pyridine-3-carbonitrile

Standard CAS: 121005-01-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121005-01-4
Multi CAS
No
Molecular Formula
C12H8ClN3
Molecular Weight
229.660000
Exact Mass
229.040675
SMILES
C1=CC=C(C(=C1)NC2=C(C=CC=N2)C#N)Cl
InChI
InChI=1S/C12H8ClN3/c13-10-5-1-2-6-11(10)16-12-9(8-14)4-3-7-15-12/h1-7H,(H,15,16)
InChIKey
VGXVDEIYOLCCKE-UHFFFAOYSA-N
Synonyms
2-((2-Chlorophenyl)amino)nicotinonitrile MFCD11127254 2-(2-chloroanilino)pyridine-3-carbonitrile 2-[(2-CHLOROPHENYL)AMINO]PYRIDINE-3-CARBONITRILE AKOS000198333

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.69
TPSA
48.71

LogP / Solubility

WLOGP
3.35
MLOGP
2.95
XLogP3
3.6
Consensus LogP
3.3
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us