CAS RN: 16651-47-1
Acetic Acid-13C2
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251227 | 250mg | In stock | Shanghai, Shandong, Hebei | Inquiry |
- Product code: starshine_CAS16651-47-1
- Purity/Analytical Methods: >99.0%
16651-47-1 / acetic acid
Basic Information
CAS
16651-47-1
Multi CAS
No
Molecular Formula
C2H4O2
Molecular Weight
62.037000
Exact Mass
62.027839
SMILES
[13CH3][13C](=O)O
InChI
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1+1,2+1
InChIKey
QTBSBXVTEAMEQO-ZDOIIHCHSA-N
Computed Properties
Structural Parameters
Heavy atom count
4
Fraction Csp3
0.5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
13.31
TPSA
37.3
LogP / Solubility
WLOGP
0.09
MLOGP
0.06
XLogP3
-0.2
Consensus LogP
-0.02
Log S (ESOL)
-0.27
Class (ESOL)
Very soluble
Log S (Ali)
-0.12
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.13
Class (SILICOS-IT)
Very 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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H312 (97.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P362+P364, P363, P370+P378, P403+P235, P405, and P501
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