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CAS 219921-68-3 5-AMINO-2-(1-PYRROLIDINYL)BENZONITRILE molecular structure lightbox
CAS RN: 219921-68-3

5-AMINO-2-(1-PYRROLIDINYL)BENZONITRILE

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5 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260509 10g Out of stock Inquiry
Batchno.20250616 1g Out of stock Inquiry
Batchno.20250415 250mg Out of stock Inquiry
Batchno.20250511 5g Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250412 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS219921-68-3
  • Purity/Analytical Methods: >99.0%
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219921-68-3 / 5-amino-2-pyrrolidin-1-ylbenzonitrile

Standard CAS: 219921-68-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219921-68-3
Multi CAS
No
Molecular Formula
C11H13N3
Molecular Weight
187.240000
Exact Mass
187.110947
SMILES
C1CCN(C1)C2=C(C=C(C=C2)N)C#N
InChI
InChI=1S/C11H13N3/c12-8-9-7-10(13)3-4-11(9)14-5-1-2-6-14/h3-4,7H,1-2,5-6,13H2
InChIKey
FVSSHGNFKHGMDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.02
TPSA
53.05

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.6
Consensus LogP
1.62
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately 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)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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