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CAS 681807-59-0 1-BOC-AMINO-2-VINYLCYCLOPROPANECARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 681807-59-0

1-BOC-AMINO-2-VINYLCYCLOPROPANECARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-177904
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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: 0.25g
  • 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 681807-59-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

681807-59-0 / ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

Standard CAS: 681807-59-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
681807-59-0
Multi CAS
Yes
Molecular Formula
C13H21NO4
Molecular Weight
255.310000
Exact Mass
255.147058
InChI
InChI=1S/C13H21NO4/c1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,14,16)
InChIKey
MUWAMLYKLZSGPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.04
TPSA
64.63

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
2.1
Consensus LogP
1.97
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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