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CAS 205877-92-5 Carbamic acid, (4-oxo-2-cyclohexen-1-yl)-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 205877-92-5

Carbamic acid, (4-oxo-2-cyclohexen-1-yl)-, 1,1-dimethylethyl ester (9CI)

  • Product code: SSC-096974
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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 205877-92-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

205877-92-5 / tert-butyl N-(4-oxocyclohex-2-en-1-yl)carbamate

Standard CAS: 205877-92-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205877-92-5
Multi CAS
No
Molecular Formula
C11H17NO3
Molecular Weight
211.260000
Exact Mass
211.120843
SMILES
CC(C)(C)OC(=O)NC1CCC(=O)C=C1
InChI
InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h4,6,8H,5,7H2,1-3H3,(H,12,14)
InChIKey
QGAMBGGFAOFTCM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.54
TPSA
55.4

LogP / Solubility

WLOGP
1.8
MLOGP
1.58
XLogP3
1.2
Consensus LogP
1.53
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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