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CAS 1255663-86-5 1-tert-butyl 2-Methyl 5,5-difluoropiperidine-1,2-dicarboxylate molecular structure lightbox
CAS RN: 1255663-86-5

1-tert-butyl 2-Methyl 5,5-difluoropiperidine-1,2-dicarboxylate

  • Product code: SSC-030294
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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 1255663-86-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1255663-86-5 / 1-O-tert-butyl 2-O-methyl 5,5-difluoropiperidine-1,2-dicarboxylate

Standard CAS: 1255663-86-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1255663-86-5
Multi CAS
No
Molecular Formula
C12H19F2NO4
Molecular Weight
279.280000
Exact Mass
279.128214
SMILES
CC(C)(C)OC(=O)N1CC(CCC1C(=O)OC)(F)F
InChI
InChI=1S/C12H19F2NO4/c1-11(2,3)19-10(17)15-7-12(13,14)6-5-8(15)9(16)18-4/h8H,5-7H2,1-4H3
InChIKey
LRQDHHWURPHLBJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
62.93
TPSA
55.84

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.87

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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