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CAS 1334495-40-7 4-Hydroxy-4-Trifluoromethyl-Azepane-1-Carboxylic Acid Tert-Butyl Ester molecular structure lightbox
CAS RN: 1334495-40-7

4-Hydroxy-4-Trifluoromethyl-Azepane-1-Carboxylic Acid Tert-Butyl Ester

  • Product code: SSC-040209
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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 1334495-40-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1334495-40-7 / tert-butyl 4-hydroxy-4-(trifluoromethyl)azepane-1-carboxylate

Standard CAS: 1334495-40-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1334495-40-7
Multi CAS
No
Molecular Formula
C12H20F3NO3
Molecular Weight
283.290000
Exact Mass
283.139528
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)(C(F)(F)F)O
InChI
InChI=1S/C12H20F3NO3/c1-10(2,3)19-9(17)16-7-4-5-11(18,6-8-16)12(13,14)15/h18H,4-8H2,1-3H3
InChIKey
MFZCPLQJSDHUOD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.66
TPSA
49.77

LogP / Solubility

WLOGP
2.7
MLOGP
2.39
XLogP3
2.3
Consensus LogP
2.46
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-2.53

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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