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CAS 1217643-09-8 (S)-2-(3-CHLOROPHENYL)PYRROLIDINE molecular structure lightbox
CAS RN: 1217643-09-8

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250716 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1217643-09-8
  • Purity/Analytical Methods: >99.0%
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1217643-09-8 / (2S)-2-(3-chlorophenyl)pyrrolidine

Standard CAS: 1217643-09-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217643-09-8
Multi CAS
No
Molecular Formula
C10H12ClN
Molecular Weight
181.660000
Exact Mass
181.065827
SMILES
C1C[C@H](NC1)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C10H12ClN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2/t10-/m0/s1
InChIKey
SRTPGDGQKPCDMC-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.43
TPSA
12.03

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
2.4
Consensus LogP
2.53
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-1.87

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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