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CAS 1385694-64-3 METHYL 1-(2-NITROPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE molecular structure lightbox
CAS RN: 1385694-64-3

METHYL 1-(2-NITROPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE

  • Product code: SSC-048557
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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: 5g
  • 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 1385694-64-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1385694-64-3 / methyl 1-(2-nitrophenyl)-4-oxocyclohexane-1-carboxylate

Standard CAS: 1385694-64-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385694-64-3
Multi CAS
No
Molecular Formula
C14H15NO5
Molecular Weight
277.270000
Exact Mass
277.095023
SMILES
COC(=O)C1(CCC(=O)CC1)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C14H15NO5/c1-20-13(17)14(8-6-10(16)7-9-14)11-4-2-3-5-12(11)15(18)19/h2-5H,6-9H2,1H3
InChIKey
SFQGYWQFRUCNIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
70.27
TPSA
86.51

LogP / Solubility

WLOGP
2.15
MLOGP
1.9
XLogP3
1.6
Consensus LogP
1.88
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

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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