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: 1g, 0.1g, 0.25g, 10g, 5g, 25g
- Available purity: >95%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 1g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 0.1g | >95% | 2 In Stock | Hong Kong | Inquiry |
| 0.25g | >95% | 2 In Stock | Shanghai | Inquiry |
| 10g | >95% | 2 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 1 In Stock | Beijing | Inquiry |
| 25g | >95% | 0 Out of Stock | Beijing | Inquiry |
1610028-25-5 / 2-(3-oxocyclobutyl)acetic acid
Basic Information
CAS
1610028-25-5
Multi CAS
No
Molecular Formula
C6H8O3
Molecular Weight
128.130000
Exact Mass
128.047344
SMILES
C1C(CC1=O)CC(=O)O
InChI
InChI=1S/C6H8O3/c7-5-1-4(2-5)3-6(8)9/h4H,1-3H2,(H,8,9)
InChIKey
KFBADNJELGIOTE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
29.98
TPSA
54.37
LogP / Solubility
WLOGP
0.44
MLOGP
0.38
XLogP3
-0.6
Consensus LogP
0.07
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.1
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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
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, P403+P233, P405, and P501
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