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CAS 253196-37-1 Ethyl 5-(aminomethyl)isoxazole-3-carboxylate, N-BOC protected molecular structure lightbox
CAS RN: 253196-37-1

Ethyl 5-(aminomethyl)isoxazole-3-carboxylate, N-BOC protected

  • Product code: SSC-121202
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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: ＞97%
  • 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 253196-37-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

253196-37-1 / ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2-oxazole-3-carboxylate

Standard CAS: 253196-37-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
253196-37-1
Multi CAS
No
Molecular Formula
C12H18N2O5
Molecular Weight
270.280000
Exact Mass
270.121572
SMILES
CCOC(=O)C1=NOC(=C1)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C12H18N2O5/c1-5-17-10(15)9-6-8(19-14-9)7-13-11(16)18-12(2,3)4/h6H,5,7H2,1-4H3,(H,13,16)
InChIKey
XMBGWRAQFDOMCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
65.53
TPSA
90.66

LogP / Solubility

WLOGP
1.88
MLOGP
1.66
XLogP3
1.5
Consensus LogP
1.68
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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