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CAS 1159825-99-6 tert-Butyl 4-(2,4-difluorobenzoyl)piperidin-1-carboxylate molecular structure lightbox
CAS RN: 1159825-99-6

tert-Butyl 4-(2,4-difluorobenzoyl)piperidin-1-carboxylate

  • Product code: SSC-015918
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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 1159825-99-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1159825-99-6 / tert-butyl 4-(2,4-difluorobenzoyl)piperidine-1-carboxylate

tert-butyl 4-(2,4-difluorobenzoyl)piperidine-1-carboxylate | 1-Boc-4-(2,4-Difluorobenzoyl)piperidine | MFCD12068396

Standard CAS: 1159825-99-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1159825-99-6
Multi CAS
No
Molecular Formula
C17H21F2NO3
Molecular Weight
325.350000
Exact Mass
325.148950
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)C2=C(C=C(C=C2)F)F
InChI
InChI=1S/C17H21F2NO3/c1-17(2,3)23-16(22)20-8-6-11(7-9-20)15(21)13-5-4-12(18)10-14(13)19/h4-5,10-11H,6-9H2,1-3H3
InChIKey
FXYXJKWVTFZJGZ-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(2,4-difluorobenzoyl)piperidine-1-carboxylate 1-Boc-4-(2,4-Difluorobenzoyl)piperidine MFCD12068396 tert-Butyl 4-(2,4-difluorobenzoyl)-piperidine-1-carboxylate tert-Butyl 4-(2,4-difluorobenzoyl)piperidin-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
81.22
TPSA
46.61

LogP / Solubility

WLOGP
3.79
MLOGP
3.35
XLogP3
3.1
Consensus LogP
3.41
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

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

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