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CAS 1047651-80-8 (3R,4S)-4-(3-Chlorophenyl)pyrrolidine-3-carboxylic acid molecular structure lightbox
CAS RN: 1047651-80-8

(3R,4S)-4-(3-Chlorophenyl)pyrrolidine-3-carboxylic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260618 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-006499
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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 1047651-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1047651-80-8 / (3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid | MFCD11520167 | SCHEMBL1815637

Standard CAS: 1047651-80-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1047651-80-8
Multi CAS
Yes
Molecular Formula
C11H12ClNO2
Molecular Weight
225.670000
Exact Mass
225.055656
SMILES
C1[C@H]([C@@H](CN1)C(=O)O)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C11H12ClNO2/c12-8-3-1-2-7(4-8)9-5-13-6-10(9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+/m0/s1
InChIKey
BJGWYFRCQPUPCO-VHSXEESVSA-N
Synonyms
(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid MFCD11520167 SCHEMBL1815637 SCHEMBL29350975 DTXSID10376081

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.19
TPSA
49.33

LogP / Solubility

WLOGP
1.73
MLOGP
1.52
XLogP3
-0.8
Consensus LogP
0.82
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately 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)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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