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CAS 217799-18-3 Cyclohexanecarboxylic acid, 2-amino-, methyl ester, (1S,2S)- (9CI) molecular structure lightbox
CAS RN: 217799-18-3

Cyclohexanecarboxylic acid, 2-amino-, methyl ester, (1S,2S)- (9CI)

  • Product code: SSC-105127
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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: 1g
  • 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 217799-18-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

217799-18-3 / trans-methyl (1S,2S)-2-aminocyclohexane-1-carboxylate

Standard CAS: 217799-18-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217799-18-3
Multi CAS
No
Molecular Formula
C8H15NO2
Molecular Weight
157.210000
Exact Mass
157.110279
SMILES
COC(=O)[C@H]1CCCC[C@@H]1N
InChI
InChI=1S/C8H15NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h6-7H,2-5,9H2,1H3/t6-,7-/m0/s1
InChIKey
SUYHWZRODJBJER-BQBZGAKWSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.95
TPSA
52.32

LogP / Solubility

WLOGP
0.68
MLOGP
0.59
XLogP3
1.1
Consensus LogP
0.79
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
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)
-3.2

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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