CAS RN: 1968-51-0
2-(Hydroxymethyl)-3-hydroxy-4H-pyran-4-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250414 | 50mg | Out of stock | Inquiry |
- Product code: starshine_CAS1968-51-0
- Purity/Analytical Methods: >99.0%
1968-51-0 / 3-hydroxy-2-(hydroxymethyl)pyran-4-one
Basic Information
CAS
1968-51-0
Multi CAS
No
Molecular Formula
C6H6O4
Molecular Weight
142.110000
Exact Mass
142.026609
SMILES
C1=COC(=C(C1=O)O)CO
InChI
InChI=1S/C6H6O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,7,9H,3H2
InChIKey
MOHHRUXIPJXZBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
32.57
TPSA
70.67
LogP / Solubility
WLOGP
-0.16
MLOGP
-0.15
XLogP3
-0.3
Consensus LogP
-0.2
Log S (ESOL)
-1
Class (ESOL)
Very soluble
Log S (Ali)
-0.61
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.57
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)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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