Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 25g, 100g, 500g, 1000g, 5000g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 25g | >95% | 5 In Stock | Shanghai | Inquiry |
| 100g | >95% | 5 In Stock | Shanghai | Inquiry |
| 500g | >95% | 2 In Stock | Beijing | Inquiry |
| 1000g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
| 5000g | >95% | 0 Out of Stock | Shanghai | Inquiry |
10472-24-9 / methyl 2-oxocyclopentane-1-carboxylate
Methyl 2-oxocyclopentanecarboxylate | Cyclopentanecarboxylic acid, 2-oxo-, methyl ester | EINECS 233-962-7
Basic Information
CAS
10472-24-9
Multi CAS
Yes
Molecular Formula
C7H10O3
Molecular Weight
142.150000
Exact Mass
142.062994
SMILES
COC(=O)C1CCCC1=O
InChI
InChI=1S/C7H10O3/c1-10-7(9)5-3-2-4-6(5)8/h5H,2-4H2,1H3
InChIKey
PZBBESSUKAHBHD-UHFFFAOYSA-N
Synonyms
Methyl 2-oxocyclopentanecarboxylate
Cyclopentanecarboxylic acid, 2-oxo-, methyl ester
EINECS 233-962-7
DTXSID50884473
Methylcyclopentanone-2-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
34.36
TPSA
43.37
LogP / Solubility
WLOGP
0.53
MLOGP
0.46
XLogP3
0.5
Consensus LogP
0.5
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
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)
-3.21
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
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (28.6%): Combustible liquid [Warning Flammable liquids]
H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (71.4%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (71.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (71.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, 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, P370+P378, P403, P403+P233, P405, and P501
