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CAS 1354019-50-3 (R)-3-(4-Chloro-phenylsulfanyl)-pyrrolidine hydrochloride molecular structure lightbox
CAS RN: 1354019-50-3

(R)-3-(4-Chloro-phenylsulfanyl)-pyrrolidine hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250608 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1354019-50-3
  • Purity/Analytical Methods: >99.0%
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1354019-50-3 / (3R)-3-(4-chlorophenyl)sulfanylpyrrolidine;hydrochloride

Standard CAS: 1354019-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354019-50-3
Multi CAS
No
Molecular Formula
C10H13Cl2NS
Molecular Weight
250.190000
Exact Mass
249.014576
SMILES
C1CNC[C@@H]1SC2=CC=C(C=C2)Cl.Cl
InChI
InChI=1S/C10H12ClNS.ClH/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10;/h1-4,10,12H,5-7H2;1H/t10-;/m1./s1
InChIKey
HHOAGQVZXIWWPS-HNCPQSOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.83
TPSA
12.03

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
3.22
Consensus LogP
3.09
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

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

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