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CAS 215789-45-0 4-N-BOC-CYCLOHEXYACETIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 215789-45-0

4-N-BOC-CYCLOHEXYACETIC ACID METHYL ESTER

  • Product code: SSC-103413
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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 215789-45-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

215789-45-0 / methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate

Standard CAS: 215789-45-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215789-45-0
Multi CAS
No
Molecular Formula
C14H25NO4
Molecular Weight
271.350000
Exact Mass
271.178358
SMILES
CC(C)(C)OC(=O)NC1CCC(CC1)CC(=O)OC
InChI
InChI=1S/C14H25NO4/c1-14(2,3)19-13(17)15-11-7-5-10(6-8-11)9-12(16)18-4/h10-11H,5-9H2,1-4H3,(H,15,17)
InChIKey
KNFRNBCZWTZJHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.75
TPSA
64.63

LogP / Solubility

WLOGP
2.63
MLOGP
2.33
XLogP3
2.3
Consensus LogP
2.42
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-2.51

Drug-likeness / Medicinal Chemistry

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

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