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CAS 194163-91-2 N-BOC-TRANS-4-CYANO-L-PROLINE METHYL ESTER molecular structure lightbox
CAS RN: 194163-91-2

N-BOC-TRANS-4-CYANO-L-PROLINE METHYL ESTER

  • Product code: SSC-091674
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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: ≥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 194163-91-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

194163-91-2 / 1-O-tert-butyl 2-O-methyl (2S,4R)-4-cyanopyrrolidine-1,2-dicarboxylate

Standard CAS: 194163-91-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
194163-91-2
Multi CAS
No
Molecular Formula
C12H18N2O4
Molecular Weight
254.280000
Exact Mass
254.126657
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)OC)C#N
InChI
InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-7-8(6-13)5-9(14)10(15)17-4/h8-9H,5,7H2,1-4H3/t8-,9-/m0/s1
InChIKey
GHLKJIQVORAVHE-IUCAKERBSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
62.46
TPSA
79.63

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
0.9
Consensus LogP
1.12
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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