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CAS 1354951-84-0 benzyl N-{4-aminobicyclo[2.1.1]hexan-1-yl}carbamate hydrochloride molecular structure lightbox
CAS RN: 1354951-84-0

benzyl N-{4-aminobicyclo[2.1.1]hexan-1-yl}carbamate hydrochloride

  • Product code: SSC-043950
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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 1354951-84-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1354951-84-0 / benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride

Standard CAS: 1354951-84-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354951-84-0
Multi CAS
No
Molecular Formula
C14H19ClN2O2
Molecular Weight
282.760000
Exact Mass
282.113506
SMILES
C1CC2(CC1(C2)N)NC(=O)OCC3=CC=CC=C3.Cl
InChI
InChI=1S/C14H18N2O2.ClH/c15-13-6-7-14(9-13,10-13)16-12(17)18-8-11-4-2-1-3-5-11;/h1-5H,6-10,15H2,(H,16,17);1H
InChIKey
KDJXDQXODLIVKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.13
TPSA
64.35

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
2.36
Consensus LogP
2.27
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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