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CAS 1821748-41-7 (1S,3R)-3-acetamidocyclohexane-1-carboxylicacid molecular structure lightbox
CAS RN: 1821748-41-7

(1S,3R)-3-acetamidocyclohexane-1-carboxylicacid

  • Product code: SSC-083113
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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 1821748-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1821748-41-7 / cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid

Standard CAS: 1821748-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1821748-41-7
Multi CAS
No
Molecular Formula
C9H15NO3
Molecular Weight
185.220000
Exact Mass
185.105193
SMILES
CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)O
InChI
InChI=1S/C9H15NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h7-8H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-,8+/m0/s1
InChIKey
XJBZHHSZIIUCOM-JGVFFNPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.2
TPSA
66.4

LogP / Solubility

WLOGP
0.77
MLOGP
0.67
XLogP3
0.3
Consensus LogP
0.58
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
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)
-3.31

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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