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CAS 1217605-68-9 (S)-ALPHA-(3-FLUOROBENZYL)-PROLINE-HCL molecular structure lightbox
CAS RN: 1217605-68-9

(S)-ALPHA-(3-FLUOROBENZYL)-PROLINE-HCL

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250401 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-024442
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1217605-68-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

1217605-68-9 / (2S)-2-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

Standard CAS: 1217605-68-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217605-68-9
Multi CAS
No
Molecular Formula
C12H15ClFNO2
Molecular Weight
259.700000
Exact Mass
259.077535
SMILES
C1C[C@](NC1)(CC2=CC(=CC=C2)F)C(=O)O.Cl
InChI
InChI=1S/C12H14FNO2.ClH/c13-10-4-1-3-9(7-10)8-12(11(15)16)5-2-6-14-12;/h1,3-4,7,14H,2,5-6,8H2,(H,15,16);1H/t12-;/m0./s1
InChIKey
OVAOHJJHEPEUGP-YDALLXLXSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.96
TPSA
49.33

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

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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