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CAS 4580-40-9 diprop-2-ynyl butanedioate molecular structure lightbox
CAS RN: 4580-40-9

diprop-2-ynyl butanedioate

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4 package records2 with current stock3 grade groups
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Batchno.20250228 25g Out of stock 5-7 business days Inquiry
Batchno.20250513 5g In stock Shanghai Inquiry
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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250426 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS4580-40-9
  • Purity/Analytical Methods: >99.0%
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4580-40-9 / bis(prop-2-ynyl) butanedioate

Standard CAS: 4580-40-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4580-40-9
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
InChI
InChI=1S/C10H10O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h1-2H,5-8H2
InChIKey
MNANQFINLWEMEJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
48.82
TPSA
52.6

LogP / Solubility

WLOGP
0.12
MLOGP
0.1
XLogP3
0.1
Consensus LogP
0.11
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
Class (SILICOS-IT)
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)
-3.82

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
1.5

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