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CAS 177545-89-0 TRANS-4-(BOC-AMINO)CYCLOHEXYL METHANESULFONATE molecular structure lightbox
CAS RN: 177545-89-0

TRANS-4-(BOC-AMINO)CYCLOHEXYL METHANESULFONATE

  • Product code: SSC-077618
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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 177545-89-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

177545-89-0 / [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate

Standard CAS: 177545-89-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
177545-89-0
Multi CAS
No
Molecular Formula
C12H23NO5S
Molecular Weight
293.380000
Exact Mass
293.129694
SMILES
CC(C)(C)OC(=O)NC1CCC(CC1)OS(=O)(=O)C
InChI
InChI=1S/C12H23NO5S/c1-12(2,3)17-11(14)13-9-5-7-10(8-6-9)18-19(4,15)16/h9-10H,5-8H2,1-4H3,(H,13,14)
InChIKey
AJDUFGPZEKPRSU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.34
TPSA
81.7

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
1.7
Consensus LogP
1.7
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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