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CAS 57006-87-8 Butane, 1-(1-ethoxyethoxy)- molecular structure lightbox
CAS RN: 57006-87-8

Butane, 1-(1-ethoxyethoxy)-

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Batchno.20250707 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS57006-87-8
  • Purity/Analytical Methods: >99.0%
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57006-87-8 / 1-(1-ethoxyethoxy)butane

Standard CAS: 57006-87-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
57006-87-8
Multi CAS
No
Molecular Formula
C8H18O2
Molecular Weight
146.230000
Exact Mass
146.130680
InChI
InChI=1S/C8H18O2/c1-4-6-7-10-8(3)9-5-2/h8H,4-7H2,1-3H3
InChIKey
VULXTAWRXFGMKL-UHFFFAOYSA-N

Physical Properties

Boiling Point
148.00 °C. @ 760.00 mm Hg

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
41.95
TPSA
18.46

LogP / Solubility

WLOGP
2.19
MLOGP
1.92
XLogP3
2.1
Consensus LogP
2.07
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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