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CAS 1807530-04-6 Methoxycarbonyl-PEG5-t-butyl ester molecular structure lightbox
CAS RN: 1807530-04-6

Methoxycarbonyl-PEG5-t-butyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251223 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1807530-04-6
  • Purity/Analytical Methods: >99.0%
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1807530-04-6 / methyl 3-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 1807530-04-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1807530-04-6
Multi CAS
No
Molecular Formula
C19H36O9
Molecular Weight
408.500000
Exact Mass
408.235933
SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCC(=O)OC
InChI
InChI=1S/C19H36O9/c1-19(2,3)28-18(21)6-8-24-10-12-26-14-16-27-15-13-25-11-9-23-7-5-17(20)22-4/h5-16H2,1-4H3
InChIKey
BJNQNORQYFJOCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.89
Rotatable bonds
18
H-bond acceptors
9
Molar refractivity
101.19
TPSA
98.75

LogP / Solubility

WLOGP
1.36
MLOGP
1.23
XLogP3
0.1
Consensus LogP
0.9
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly 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)
-4.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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