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CAS 222530-39-4 (1R,3S)-3-(tert-Butoxycarbonylamino)cyclohexanecarboxylic Acid molecular structure lightbox
CAS RN: 222530-39-4

(1R,3S)-3-(tert-Butoxycarbonylamino)cyclohexanecarboxylic Acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250728 200mg / 1g / 5g Confirm by inquiry Shandong 5-7 business days Inquiry
  • Product code: SSC-107233
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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: 0.1g, 0.25g, 1g, 5g
  • 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 222530-39-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shenzhen Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

222530-39-4 / cis-(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

Standard CAS: 222530-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
222530-39-4
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CC(C)(C)OC(=O)N[C@H]1CCC[C@H](C1)C(=O)O
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1
InChIKey
JSGHMGKJNZTKGF-BDAKNGLRSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.75
TPSA
75.63

LogP / Solubility

WLOGP
2.15
MLOGP
1.9
XLogP3
1.7
Consensus LogP
1.92
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-2.67

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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