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CAS 116574-74-4 (S)-3-FLUORO-PYRROLIDINE molecular structure lightbox
CAS RN: 116574-74-4

(S)-3-FLUORO-PYRROLIDINE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260518 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS116574-74-4
  • Purity/Analytical Methods: >99.0%
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116574-74-4 / 3-fluoropyrrolidine

DTXSID90987336 | RefChem:1067842 | DTXCID001414501

Standard CAS: 116574-74-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116574-74-4
Multi CAS
Yes
Molecular Formula
C4H8FN
Molecular Weight
89.110000
Exact Mass
89.064077
SMILES
C1CNCC1F
InChI
InChI=1S/C4H8FN/c5-4-1-2-6-3-4/h4,6H,1-3H2
InChIKey
CDDGNGVFPQRJJM-UHFFFAOYSA-N
Synonyms
DTXSID90987336 RefChem:1067842 DTXCID001414501 3-Fluoropyrrolidine (R)-3-FLUOROPYRROLIDINE

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
22.38
TPSA
12.03

LogP / Solubility

WLOGP
0.32
MLOGP
0.27
XLogP3
0.3
Consensus LogP
0.3
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.5
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)
-3.04

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] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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