Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
533-31-3 / 1,3-benzodioxol-5-ol
Basic Information
CAS
533-31-3
Multi CAS
Yes
Molecular Formula
C7H6O3
Molecular Weight
138.120000
Exact Mass
138.031694
InChI
InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
InChIKey
LUSZGTFNYDARNI-UHFFFAOYSA-N
Physical Properties
Melting Point
64.9 °C
65.8 °C
Boiling Point
272.00 to 274.00 °C. @ 760.00 mm Hg
Physical Description
Light brown crystalline powder;
Solid
Appearance
Crystals from chloroform/petroleum ether
Beige crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.23
TPSA
38.69
LogP / Solubility
WLOGP
1.12
MLOGP
0.98
XLogP3
1.2
Consensus LogP
1.1
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
