CAS RN: 100330-50-5
methyl 3-oxohept-6-ynoate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250512 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: SSC-000837
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
100330-50-5 / methyl 3-oxohept-6-ynoate
6-Heptynoic acid, 3-oxo-, methyl ester | DTXSID50438470 | RefChem:308494
Basic Information
CAS
100330-50-5
Multi CAS
No
Molecular Formula
C8H10O3
Molecular Weight
154.160000
Exact Mass
154.062994
SMILES
COC(=O)CC(=O)CCC#C
InChI
InChI=1S/C8H10O3/c1-3-4-5-7(9)6-8(10)11-2/h1H,4-6H2,2H3
InChIKey
HSZWYTRZAPFGTG-UHFFFAOYSA-N
Synonyms
6-Heptynoic acid, 3-oxo-, methyl ester
DTXSID50438470
RefChem:308494
DTXCID10389292
Methyl 3-oxohept-6-ynoate
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
39.71
TPSA
43.37
LogP / Solubility
WLOGP
0.53
MLOGP
0.46
XLogP3
0.5
Consensus LogP
0.5
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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