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CAS 1454687-19-4 1-Pyrrolidinecarboxylic acid, 3-(4-iodo-1H-pyrazol-1-yl)-, 1,1-dimethylethyl ester, (3S)- molecular structure lightbox
CAS RN: 1454687-19-4

1-Pyrrolidinecarboxylic acid, 3-(4-iodo-1H-pyrazol-1-yl)-, 1,1-dimethylethyl ester, (3S)-

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260303 50mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-056773
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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: 0.25g
  • Available purity: ＞97%
  • 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 1454687-19-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

1454687-19-4 / tert-butyl (3S)-3-(4-iodopyrazol-1-yl)pyrrolidine-1-carboxylate

Standard CAS: 1454687-19-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1454687-19-4
Multi CAS
No
Molecular Formula
C12H18IN3O2
Molecular Weight
363.190000
Exact Mass
363.044370
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C1)N2C=C(C=N2)I
InChI
InChI=1S/C12H18IN3O2/c1-12(2,3)18-11(17)15-5-4-10(8-15)16-7-9(13)6-14-16/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKey
AVKYPEJADQPLFE-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
76.41
TPSA
47.36

LogP / Solubility

WLOGP
2.67
MLOGP
2.37
XLogP3
1.9
Consensus LogP
2.31
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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