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CAS 78213-00-0 1,3-Benzodioxol-2-one, 5-hydroxy- molecular structure lightbox
CAS RN: 78213-00-0

1,3-Benzodioxol-2-one, 5-hydroxy-

  • Product code: SSC-187688
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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 78213-00-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

78213-00-0 / 5-hydroxy-1,3-benzodioxol-2-one

Standard CAS: 78213-00-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78213-00-0
Multi CAS
No
Molecular Formula
C7H4O4
Molecular Weight
152.100000
Exact Mass
152.010959
InChI
InChI=1S/C7H4O4/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3,8H
InChIKey
OQNUCIIXJQPBRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
36.41
TPSA
63.58

LogP / Solubility

WLOGP
1.09
MLOGP
0.95
XLogP3
1.4
Consensus LogP
1.15
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-2.87

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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