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CAS 188525-84-0 1,3-Dioxole-4-carboxylicacid,5-(1-methylethyl)-2-oxo-(9CI) molecular structure lightbox
CAS RN: 188525-84-0

1,3-Dioxole-4-carboxylicacid,5-(1-methylethyl)-2-oxo-(9CI)

  • Product code: SSC-087734
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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: 1g
  • Available purity: ≥95%
  • 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 188525-84-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

188525-84-0 / 2-oxo-5-propan-2-yl-1,3-dioxole-4-carboxylic acid

Standard CAS: 188525-84-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188525-84-0
Multi CAS
No
Molecular Formula
C7H8O5
Molecular Weight
172.130000
Exact Mass
172.037173
SMILES
CC(C)C1=C(OC(=O)O1)C(=O)O
InChI
InChI=1S/C7H8O5/c1-3(2)4-5(6(8)9)12-7(10)11-4/h3H,1-2H3,(H,8,9)
InChIKey
GBOTXQHVKOUJFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
38.29
TPSA
80.65

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
1.2
Consensus LogP
1.06
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-3.02

Drug-likeness / Medicinal Chemistry

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

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