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CAS 1360440-58-9 (S)-2-(3-CHLOROPHENYL)PYRROLIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1360440-58-9

(S)-2-(3-CHLOROPHENYL)PYRROLIDINE HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250609 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1360440-58-9
  • Purity/Analytical Methods: >99.0%
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1360440-58-9 / (2S)-2-(3-chlorophenyl)pyrrolidine;hydrochloride

Standard CAS: 1360440-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1360440-58-9
Multi CAS
No
Molecular Formula
C10H13Cl2N
Molecular Weight
218.120000
Exact Mass
217.042505
SMILES
C1C[C@H](NC1)C2=CC(=CC=C2)Cl.Cl
InChI
InChI=1S/C10H12ClN.ClH/c11-9-4-1-3-8(7-9)10-5-2-6-12-10;/h1,3-4,7,10,12H,2,5-6H2;1H/t10-;/m0./s1
InChIKey
SIAWSYYGMXRWLS-PPHPATTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.68
TPSA
12.03

LogP / Solubility

WLOGP
3.19
MLOGP
2.81
XLogP3
3.19
Consensus LogP
3.06
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly 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)
-1.79

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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