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CAS 400898-92-2 TERT-BUTYL TRANS-4-(N-METHOXY-N-METHYLCARBAMOYL)CYCLOHEXYLCARBAMATE molecular structure lightbox
CAS RN: 400898-92-2

TERT-BUTYL TRANS-4-(N-METHOXY-N-METHYLCARBAMOYL)CYCLOHEXYLCARBAMATE

  • Product code: SSC-148053
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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 400898-92-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

400898-92-2 / tert-butyl N-[4-[methoxy(methyl)carbamoyl]cyclohexyl]carbamate

Standard CAS: 400898-92-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400898-92-2
Multi CAS
Yes
Molecular Formula
C14H26N2O4
Molecular Weight
286.370000
Exact Mass
286.189257
InChI
InChI=1S/C14H26N2O4/c1-14(2,3)20-13(18)15-11-8-6-10(7-9-11)12(17)16(4)19-5/h10-11H,6-9H2,1-5H3,(H,15,18)
InChIKey
VCYMEIIREZLGFN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
74.89
TPSA
67.87

LogP / Solubility

WLOGP
2.09
MLOGP
1.85
XLogP3
1.7
Consensus LogP
1.88
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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