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CAS 323196-39-0 3-Cyclohexene-1-carboxylic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester, (1R,6R)-rel- molecular structure lightbox
CAS RN: 323196-39-0

3-Cyclohexene-1-carboxylic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester, (1R,6R)-rel-

  • Product code: SSC-137863
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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 323196-39-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

323196-39-0 / methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate

Standard CAS: 323196-39-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
323196-39-0
Multi CAS
Yes
Molecular Formula
C13H21NO4
Molecular Weight
255.310000
Exact Mass
255.147058
InChI
InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-10-8-6-5-7-9(10)11(15)17-4/h5-6,9-10H,7-8H2,1-4H3,(H,14,16)/t9-,10-/m1/s1
InChIKey
RZIDCDXFSTUXMB-NXEZZACHSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.04
TPSA
64.63

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
2.6
Consensus LogP
2.13
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-2.84

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
2.5

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