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CAS 2091263-82-8 tert-butyl N-{3-hydroxybicyclo[1.1.1]pentan-1-yl}carbamate molecular structure lightbox
CAS RN: 2091263-82-8

tert-butyl N-{3-hydroxybicyclo[1.1.1]pentan-1-yl}carbamate

  • Product code: SSC-098692
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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: 0.1g, 0.25g, 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 2091263-82-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

2091263-82-8 / tert-butyl N-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)carbamate

Standard CAS: 2091263-82-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2091263-82-8
Multi CAS
No
Molecular Formula
C10H17NO3
Molecular Weight
199.250000
Exact Mass
199.120843
SMILES
CC(C)(C)OC(=O)NC12CC(C1)(C2)O
InChI
InChI=1S/C10H17NO3/c1-8(2,3)14-7(12)11-9-4-10(13,5-9)6-9/h13H,4-6H2,1-3H3,(H,11,12)
InChIKey
OPOQGFDRQILQKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.9
TPSA
58.56

LogP / Solubility

WLOGP
1.18
MLOGP
1.04
XLogP3
0.6
Consensus LogP
0.94
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
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)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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