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CAS 946598-53-4 ethyl (1r,2r)-rel-2-(boc-aminomethyl)cyclopropanecarboxylate molecular structure lightbox
CAS RN: 946598-53-4

ethyl (1r,2r)-rel-2-(boc-aminomethyl)cyclopropanecarboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260301 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-209801
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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 946598-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

946598-53-4 / cis-ethyl (1R,2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylate

Standard CAS: 946598-53-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
946598-53-4
Multi CAS
Yes
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
InChI
InChI=1S/C12H21NO4/c1-5-16-10(14)9-6-8(9)7-13-11(15)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,15)/t8-,9+/m0/s1
InChIKey
XDJBBBVBSFWTGE-DTWKUNHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.47
TPSA
64.63

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
1.5
Consensus LogP
1.57
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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)
-2.99

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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