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CAS 1381929-04-9 (2R)-2-(2-CHLORO-4-FLUORO-PHENYL)PYRROLIDINE HCL molecular structure lightbox
CAS RN: 1381929-04-9

(2R)-2-(2-CHLORO-4-FLUORO-PHENYL)PYRROLIDINE HCL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250208 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1381929-04-9
  • Purity/Analytical Methods: >99.0%
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1381929-04-9 / (2R)-2-(2-chloro-4-fluorophenyl)pyrrolidine;hydrochloride

Standard CAS: 1381929-04-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1381929-04-9
Multi CAS
No
Molecular Formula
C10H12Cl2FN
Molecular Weight
236.110000
Exact Mass
235.033083
SMILES
C1C[C@@H](NC1)C2=C(C=C(C=C2)F)Cl.Cl
InChI
InChI=1S/C10H11ClFN.ClH/c11-9-6-7(12)3-4-8(9)10-2-1-5-13-10;/h3-4,6,10,13H,1-2,5H2;1H/t10-;/m1./s1
InChIKey
MEQDBZDOFUTQML-HNCPQSOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.64
TPSA
12.03

LogP / Solubility

WLOGP
3.33
MLOGP
2.93
XLogP3
3.33
Consensus LogP
3.2
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly 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)
-1.8

Drug-likeness / Medicinal Chemistry

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

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