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CAS 10521-08-1 1,3-ACETONEDICARBOXYLIC ACID ANHYDRIDE 98 molecular structure lightbox
CAS RN: 10521-08-1

1,3-ACETONEDICARBOXYLIC ACID ANHYDRIDE 98

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260227 25mg / 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS10521-08-1
  • Purity/Analytical Methods: >99.0%
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10521-08-1 / oxane-2,4,6-trione

1,3-Acetonedicarboxylic acid anhydride | RefChem:412809 | 600-640-6

Standard CAS: 10521-08-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10521-08-1
Multi CAS
Yes
Molecular Formula
C5H4O4
Molecular Weight
128.080000
Exact Mass
128.010959
SMILES
C1C(=O)CC(=O)OC1=O
InChI
InChI=1S/C5H4O4/c6-3-1-4(7)9-5(8)2-3/h1-2H2
InChIKey
UNBPFPUTIKOOOI-UHFFFAOYSA-N
Synonyms
1,3-Acetonedicarboxylic acid anhydride RefChem:412809 600-640-6 2H-Pyran-2,4,6(3H,5H)-trione oxane-2,4,6-trione

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.4
H-bond acceptors
4
Molar refractivity
25.34
TPSA
60.44

LogP / Solubility

WLOGP
-0.58
MLOGP
-0.52
XLogP3
-0.3
Consensus LogP
-0.47
Log S (ESOL)
-0.27
Class (ESOL)
Very soluble
Log S (Ali)
-0.19
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.01
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.91

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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