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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1193-20-0 / 2-methyloxan-4-one
(2S)-2-METHYLOXAN-4-ONE | (S)-2-Methyltetrahydropyran-4-one | (S)-2-Methyldihydro-2H-pyran-4(3H)-one
Basic Information
CAS
1193-20-0
Multi CAS
Yes
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
SMILES
CC1CC(=O)CCO1
InChI
InChI=1S/C6H10O2/c1-5-4-6(7)2-3-8-5/h5H,2-4H2,1H3
InChIKey
MQOPUXINXNVMKJ-UHFFFAOYSA-N
Synonyms
(2S)-2-METHYLOXAN-4-ONE
(S)-2-Methyltetrahydropyran-4-one
(S)-2-Methyldihydro-2H-pyran-4(3H)-one
MFCD15071429
(S)-2-METHYL-TETRAHYDRO-PYRAN-4-ONE
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
H-bond acceptors
2
Molar refractivity
29.65
TPSA
26.3
LogP / Solubility
WLOGP
0.75
MLOGP
0.65
Consensus LogP
0.47
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.03
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)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (50%): Combustible liquid [Warning Flammable liquids]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501
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