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CAS 1334417-91-2 benzyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate molecular structure lightbox
CAS RN: 1334417-91-2

benzyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate

  • Product code: SSC-040194
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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: 0.25g
  • 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 1334417-91-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

1334417-91-2 / benzyl 4,4-difluoro-3-hydroxypiperidine-1-carboxylate

Standard CAS: 1334417-91-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1334417-91-2
Multi CAS
No
Molecular Formula
C13H15F2NO3
Molecular Weight
271.260000
Exact Mass
271.102000
SMILES
C1CN(CC(C1(F)F)O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H15F2NO3/c14-13(15)6-7-16(8-11(13)17)12(18)19-9-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2
InChIKey
IIARRZWPANTDRH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.77
TPSA
49.77

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
1.8
Consensus LogP
1.87
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.94

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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