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CAS 1609348-48-2 ZNVBVBJFGYWTQJ-BQBZGAKWSA-N molecular structure lightbox
CAS RN: 1609348-48-2

ZNVBVBJFGYWTQJ-BQBZGAKWSA-N

  • Product code: SSC-068648
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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 1609348-48-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1609348-48-2 / tert-butyl (3S,4R)-3-amino-4-(trifluoromethyl)pyrrolidine-1-carboxylate

Standard CAS: 1609348-48-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1609348-48-2
Multi CAS
No
Molecular Formula
C10H17F3N2O2
Molecular Weight
254.250000
Exact Mass
254.124212
SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)N)C(F)(F)F
InChI
InChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-4-6(7(14)5-15)10(11,12)13/h6-7H,4-5,14H2,1-3H3/t6-,7-/m1/s1
InChIKey
ZNVBVBJFGYWTQJ-RNFRBKRXSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.33
TPSA
55.56

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.4
Consensus LogP
1.56
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03

Drug-likeness / Medicinal Chemistry

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

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