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CAS 140459-96-7 (1R.2R)-DIMETHYL CYCLOHEXANE-1,2-DICARBOXYLATE molecular structure lightbox
CAS RN: 140459-96-7

(1R.2R)-DIMETHYL CYCLOHEXANE-1,2-DICARBOXYLATE

  • Product code: SSC-051097
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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, 5g, 10g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 5
  • 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 140459-96-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 3 In Stock Beijing Inquiry
0.25g ≥97% 3 In Stock Hong Kong Inquiry
5g ≥97% 3 In Stock Shanghai Inquiry
10g ≥97% 3 In Stock Shenzhen Inquiry
1g ≥97% 2 In Stock Beijing Inquiry

140459-96-7 / trans-dimethyl (1R,2R)-cyclohexane-1,2-dicarboxylate

Standard CAS: 140459-96-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140459-96-7
Multi CAS
No
Molecular Formula
C10H16O4
Molecular Weight
200.230000
Exact Mass
200.104859
SMILES
COC(=O)[C@@H]1CCCC[C@H]1C(=O)OC
InChI
InChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKey
AIACXWOETVLBIA-HTQZYQBOSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.48
TPSA
52.6

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
1.5
Consensus LogP
1.21
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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