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CAS 885498-48-6 4-N-BOC-AMINO-4-TETRAHYDROPYRANCARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 885498-48-6

4-N-BOC-AMINO-4-TETRAHYDROPYRANCARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-199476
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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 885498-48-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

885498-48-6 / methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate

Standard CAS: 885498-48-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
885498-48-6
Multi CAS
Yes
Molecular Formula
C12H21NO5
Molecular Weight
259.300000
Exact Mass
259.141973
InChI
InChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-12(9(14)16-4)5-7-17-8-6-12/h5-8H2,1-4H3,(H,13,15)
InChIKey
XNEMDNLBFBUFGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.17
TPSA
73.86

LogP / Solubility

WLOGP
1.23
MLOGP
1.09
XLogP3
1
Consensus LogP
1.11
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-3.43

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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