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CAS 10603-53-9 PYRROLIDINE-3-CARBONITRILE molecular structure lightbox
CAS RN: 10603-53-9

PYRROLIDINE-3-CARBONITRILE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS10603-53-9
  • Purity/Analytical Methods: >99.0%
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10603-53-9 / pyrrolidine-3-carbonitrile

PYRROLIDINE-3-CARBONITRILE | 3-Pyrrolidinecarbonitrile | RefChem:871086

Standard CAS: 10603-53-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10603-53-9
Multi CAS
Yes
Molecular Formula
C5H8N2
Molecular Weight
96.130000
Exact Mass
96.068748
SMILES
C1CNCC1C#N
InChI
InChI=1S/C5H8N2/c6-3-5-1-2-7-4-5/h5,7H,1-2,4H2
InChIKey
DATJETPTDKFEEF-UHFFFAOYSA-N
Synonyms
PYRROLIDINE-3-CARBONITRILE 3-Pyrrolidinecarbonitrile RefChem:871086 808-427-1 3-Cyanopyrrolidine

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
26.59
TPSA
35.82

LogP / Solubility

WLOGP
0.12
MLOGP
0.09
XLogP3
-0.3
Consensus LogP
-0.03
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
-0.43
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.38
Class (SILICOS-IT)
Very 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)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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