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CAS 200948-89-6 1,2-Cyclohexanedicarboxylic acid, 1-Methyl ester, (1S,2S)- molecular structure lightbox
CAS RN: 200948-89-6

1,2-Cyclohexanedicarboxylic acid, 1-Methyl ester, (1S,2S)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260524 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS200948-89-6
  • Purity/Analytical Methods: >99.0%
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200948-89-6 / trans-(1S,2S)-2-methoxycarbonylcyclohexane-1-carboxylic acid

Standard CAS: 200948-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200948-89-6
Multi CAS
No
Molecular Formula
C9H14O4
Molecular Weight
186.200000
Exact Mass
186.089209
SMILES
COC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChI
InChI=1S/C9H14O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-/m0/s1
InChIKey
BOVPVRGRPPYECC-BQBZGAKWSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.1
TPSA
63.6

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
1.2
Consensus LogP
1.06
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-3.11

Drug-likeness / Medicinal Chemistry

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

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