CAS RN: 2029-49-4
3-Hydroxy-2,6-bis(hydroxymethyl)-4-pyrone
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-095541
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: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
2029-49-4 / 3-hydroxy-2,6-bis(hydroxymethyl)pyran-4-one
Basic Information
CAS
2029-49-4
Multi CAS
No
Molecular Formula
C7H8O5
Molecular Weight
172.130000
Exact Mass
172.037173
SMILES
C1=C(OC(=C(C1=O)O)CO)CO
InChI
InChI=1S/C7H8O5/c8-2-4-1-5(10)7(11)6(3-9)12-4/h1,8-9,11H,2-3H2
InChIKey
YZUXYQQFVNGYCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
38.49
TPSA
90.9
LogP / Solubility
WLOGP
-0.67
MLOGP
-0.59
XLogP3
-1.2
Consensus LogP
-0.82
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.49
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.25
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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