CAS RN: 1053231-38-1
(2R,6R)-2,6-dimethyltetrahydro-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 | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250910 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1053231-38-1
- Purity/Analytical Methods: >99.0%
1053231-38-1 / (2R,6R)-2,6-dimethyloxan-4-one
4H-Pyran-4-one, tetrahydro-2,6-dimethyl- | Tetrahydro-2,6-dimethyl-4H-pyran-4-one | RefChem:1099677
Basic Information
CAS
1053231-38-1
Multi CAS
Yes
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
C[C@@H]1CC(=O)C[C@H](O1)C
InChI
InChI=1S/C7H12O2/c1-5-3-7(8)4-6(2)9-5/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKey
FZXBJPDVINOGBR-PHDIDXHHSA-N
Synonyms
4H-Pyran-4-one, tetrahydro-2,6-dimethyl-
Tetrahydro-2,6-dimethyl-4H-pyran-4-one
RefChem:1099677
2,6-dimethyltetrahydro-4h-pyran-4-one
2,6-Dimethyldihydro-2H-pyran-4(3H)-one
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
H-bond acceptors
2
Molar refractivity
34.25
TPSA
26.3
LogP / Solubility
WLOGP
1.14
MLOGP
1
XLogP3
0.4
Consensus LogP
0.85
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501
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