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CAS 1198163-56-2 cis-1-(Boc-aMino)-3-cyanocyclohexane molecular structure lightbox
CAS RN: 1198163-56-2

cis-1-(Boc-aMino)-3-cyanocyclohexane

  • Product code: SSC-020584
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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 1198163-56-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1198163-56-2 / tert-butyl N-(4-cyanocyclohexyl)carbamate

trans tert-Butyl (4-cyanocyclohexyl)carbamate | RefChem:898668 | 851-918-0

Standard CAS: 1198163-56-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1198163-56-2
Multi CAS
No
Molecular Formula
C12H20N2O2
Molecular Weight
224.300000
Exact Mass
224.152478
SMILES
CC(C)(C)OC(=O)NC1CCC(CC1)C#N
InChI
InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h9-10H,4-7H2,1-3H3,(H,14,15)
InChIKey
QHZJRHRMFIDRFL-UHFFFAOYSA-N
Synonyms
trans tert-Butyl (4-cyanocyclohexyl)carbamate RefChem:898668 851-918-0 tert-Butyl (4-cyanocyclohexyl)carbamate tert-Butyl cis-4-cyanocyclohexylcarbamate

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.73
TPSA
62.12

LogP / Solubility

WLOGP
2.59
MLOGP
2.29
XLogP3
1.9
Consensus LogP
2.26
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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