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CAS 1385694-51-8 Methyl 1-(2-Methyl-3-nitrophenyl)-4-oxocyclohexanecarboxylate molecular structure lightbox
CAS RN: 1385694-51-8

Methyl 1-(2-Methyl-3-nitrophenyl)-4-oxocyclohexanecarboxylate

  • Product code: SSC-048546
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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 1385694-51-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1385694-51-8 / methyl 1-(2-methyl-3-nitrophenyl)-4-oxocyclohexane-1-carboxylate

Standard CAS: 1385694-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385694-51-8
Multi CAS
No
Molecular Formula
C15H17NO5
Molecular Weight
291.300000
Exact Mass
291.110673
SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C2(CCC(=O)CC2)C(=O)OC
InChI
InChI=1S/C15H17NO5/c1-10-12(4-3-5-13(10)16(19)20)15(14(18)21-2)8-6-11(17)7-9-15/h3-5H,6-9H2,1-2H3
InChIKey
HAFYRMAXZXAURJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
75
TPSA
86.51

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
1.9
Consensus LogP
2.18
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.75

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
2.5

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