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CAS 1236384-30-7 methyl(S)-3-oxocyclohexane-1-carboxylate molecular structure lightbox
CAS RN: 1236384-30-7

methyl(S)-3-oxocyclohexane-1-carboxylate

  • Product code: SSC-027391
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1236384-30-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Hong Kong Inquiry

1236384-30-7 / methyl (1S)-3-oxocyclohexane-1-carboxylate

Standard CAS: 1236384-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1236384-30-7
Multi CAS
No
Molecular Formula
C8H12O3
Molecular Weight
156.180000
Exact Mass
156.078644
SMILES
COC(=O)[C@H]1CCCC(=O)C1
InChI
InChI=1S/C8H12O3/c1-11-8(10)6-3-2-4-7(9)5-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKey
MAEFSJWFUPHVPY-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
38.98
TPSA
43.37

LogP / Solubility

WLOGP
0.92
MLOGP
0.8
XLogP3
0.3
Consensus LogP
0.67
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
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)
-3.02

Drug-likeness / Medicinal Chemistry

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

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