CAS RN: 150907-52-1
2,4-D 13C6
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250512 | 1ml | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS150907-52-1
- Purity/Analytical Methods: >99.0%
150907-52-1 / 2-(2,4-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxyacetic acid
Basic Information
CAS
150907-52-1
Multi CAS
No
Molecular Formula
C8H6Cl2O3
Molecular Weight
226.990000
Exact Mass
225.989528
SMILES
[13CH]1=[13CH][13C](=[13C]([13CH]=[13C]1Cl)Cl)OCC(=O)O
InChI
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/i1+1,2+1,3+1,5+1,6+1,7+1
InChIKey
OVSKIKFHRZPJSS-JTZKEMBVSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.59
TPSA
46.53
LogP / Solubility
WLOGP
2.46
MLOGP
2.16
XLogP3
2.8
Consensus LogP
2.47
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly 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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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