CAS RN: 121633-50-9
CITRIC-2,4-13C2 ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250313 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS121633-50-9
- Purity/Analytical Methods: >99.0%
121633-50-9 / 2-hydroxy(1,3-13C2)propane-1,2,3-tricarboxylic acid
Basic Information
CAS
121633-50-9
Multi CAS
No
Molecular Formula
C6H8O7
Molecular Weight
194.110000
Exact Mass
194.033712
SMILES
[13CH2](C(=O)O)C([13CH2]C(=O)O)(C(=O)O)O
InChI
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i1+1,2+1
InChIKey
KRKNYBCHXYNGOX-ZDOIIHCHSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
37.09
TPSA
132.13
LogP / Solubility
WLOGP
-1.25
MLOGP
-1.1
XLogP3
-1.7
Consensus LogP
-1.35
Log S (ESOL)
0.09
Class (ESOL)
Highly soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.47
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (97.4%): Causes serious eye damage [Danger 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, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501
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