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CAS 213475-70-8 2-((tert-Butoxycarbonyl)amino)propane-1,3-diyl dimethanesulfonate molecular structure lightbox
CAS RN: 213475-70-8

2-((tert-Butoxycarbonyl)amino)propane-1,3-diyl dimethanesulfonate

  • Product code: SSC-101914
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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: 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 213475-70-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

213475-70-8 / [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxypropyl] methanesulfonate

Standard CAS: 213475-70-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213475-70-8
Multi CAS
No
Molecular Formula
C10H21NO8S2
Molecular Weight
347.400000
Exact Mass
347.070859
SMILES
CC(C)(C)OC(=O)NC(COS(=O)(=O)C)COS(=O)(=O)C
InChI
InChI=1S/C10H21NO8S2/c1-10(2,3)19-9(12)11-8(6-17-20(4,13)14)7-18-21(5,15)16/h8H,6-7H2,1-5H3,(H,11,12)
InChIKey
OQZLCYFJSRPMBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
74.75
TPSA
125.07

LogP / Solubility

WLOGP
-0.17
MLOGP
-0.13
XLogP3
-0.2
Consensus LogP
-0.17
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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