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CAS 1052713-53-7 3-(Boc-aMino)-4,4-difluoropiperidine molecular structure lightbox
CAS RN: 1052713-53-7

3-(Boc-aMino)-4,4-difluoropiperidine

  • Product code: SSC-007023
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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 1052713-53-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1052713-53-7 / tert-butyl N-(4,4-difluoropiperidin-3-yl)carbamate

3-(BOC-AMINO)-4,4-DIFLUOROPIPERIDINE | tert-Butyl (4,4-difluoropiperidin-3-yl)carbamate | tert-butyl N-(4,4-difluoropiperidin-3-yl)carbamate

Standard CAS: 1052713-53-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1052713-53-7
Multi CAS
Yes
Molecular Formula
C10H18F2N2O2
Molecular Weight
236.260000
Exact Mass
236.133634
SMILES
CC(C)(C)OC(=O)NC1CNCCC1(F)F
InChI
InChI=1S/C10H18F2N2O2/c1-9(2,3)16-8(15)14-7-6-13-5-4-10(7,11)12/h7,13H,4-6H2,1-3H3,(H,14,15)
InChIKey
PQJOHBZTOIMHCM-UHFFFAOYSA-N
Synonyms
3-(BOC-AMINO)-4,4-DIFLUOROPIPERIDINE tert-Butyl (4,4-difluoropiperidin-3-yl)carbamate tert-butyl N-(4,4-difluoropiperidin-3-yl)carbamate MFCD22566186 tert-Butyl N-(4,4-difluoro-3-piperidyl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.59
TPSA
50.36

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
1.4
Consensus LogP
1.41
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

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

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