CAS RN: 173470-70-7
DICHLOROACETIC ACID-1-13C
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260105 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS173470-70-7
- Purity/Analytical Methods: >99.0%
173470-70-7 / 2,2-dichloroacetic acid
Basic Information
CAS
173470-70-7
Multi CAS
No
Molecular Formula
C2H2Cl2O2
Molecular Weight
129.930000
Exact Mass
128.946540
SMILES
C([13C](=O)O)(Cl)Cl
InChI
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/i2+1
InChIKey
JXTHNDFMNIQAHM-VQEHIDDOSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
23.13
TPSA
37.3
LogP / Solubility
WLOGP
0.87
MLOGP
0.76
XLogP3
0.9
Consensus LogP
0.84
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
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)
-2.89
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
Safety & Transport
Pictogram(s)
Corrosive
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P260, P264, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P391, P405, and P501
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