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CAS 1354949-90-8 4,4-Difluoropyrrolidine-2-carboxylic acid hydrochloride molecular structure lightbox
CAS RN: 1354949-90-8

4,4-Difluoropyrrolidine-2-carboxylic acid hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250707 100mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1354949-90-8
  • Purity/Analytical Methods: >99.0%
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1354949-90-8 / 4,4-difluoropyrrolidine-2-carboxylic acid;hydrochloride

Standard CAS: 1354949-90-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354949-90-8
Multi CAS
No
Molecular Formula
C5H8ClF2NO2
Molecular Weight
187.570000
Exact Mass
187.021163
SMILES
C1C(NCC1(F)F)C(=O)O.Cl
InChI
InChI=1S/C5H7F2NO2.ClH/c6-5(7)1-3(4(9)10)8-2-5;/h3,8H,1-2H2,(H,9,10);1H
InChIKey
QGRXWQRKPNNHMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
36.24
TPSA
49.33

LogP / Solubility

WLOGP
0.49
MLOGP
0.43
XLogP3
0.49
Consensus LogP
0.47
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
Class (SILICOS-IT)
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)
-3.52

Drug-likeness / Medicinal Chemistry

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

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