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CAS 55-98-1 1,4-Butanediol Dimethanesulfonate molecular structure lightbox
CAS RN: 55-98-1

1,4-Butanediol Dimethanesulfonate

  • Product code: SSC-162841
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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: 100g
  • Available purity: >98%
  • 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 55-98-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g >98% 0 Out of Stock Hong Kong Inquiry

55-98-1 / 4-methylsulfonyloxybutyl methanesulfonate

Standard CAS: 55-98-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
55-98-1
Multi CAS
Yes
Molecular Formula
C6H14O6S2
Molecular Weight
246.300000
Exact Mass
246.023181
InChI
InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
InChIKey
COVZYZSDYWQREU-UHFFFAOYSA-N

Physical Properties

Melting Point
237 to 244 °F (NTP, 1992) 106-107 114-118 °C 287 °C
Physical Description
Myleran appears as white crystals or powder. (NTP, 1992) Solid
Appearance
White needles Crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
50.83
TPSA
86.74

LogP / Solubility

WLOGP
-0.28
MLOGP
-0.24
XLogP3
-0.5
Consensus LogP
-0.34
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-4.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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