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: 25g, 100g, 500g, 1000g
- Available purity: >98%
- Inventory rows with stock: 4
- 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.
76-09-5 / 2,3-dimethylbutane-2,3-diol
Basic Information
CAS
76-09-5
Multi CAS
No
Molecular Formula
C6H14O2
Molecular Weight
118.170000
Exact Mass
118.099380
InChI
InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3
InChIKey
IVDFJHOHABJVEH-UHFFFAOYSA-N
Physical Properties
Physical Description
White crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
32.6
TPSA
40.46
LogP / Solubility
WLOGP
0.53
MLOGP
0.45
XLogP3
0.1
Consensus LogP
0.36
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.99
Class (SILICOS-IT)
Very 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)
-3.07
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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