![CAS 1173019-34-5 3,6-Dichloro-2-hydroxybenzoic-[13C6] Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1173019-34-5.gif)
CAS RN: 1173019-34-5
3,6-Dichloro-2-hydroxybenzoic-[13C6] Acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260513 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1173019-34-5
- Purity/Analytical Methods: >99.0%
1173019-34-5 / 2,5-dichloro-6-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
3,6-Dichloro-2-hydroxybenzoic acid | 3,6-DICHLOROSALICYLIC ACID | 2-Hydroxy-3,6-dichlorobenzoic acid
Basic Information
CAS
1173019-34-5
Multi CAS
Yes
Molecular Formula
C7H4Cl2O3
Molecular Weight
212.960000
Exact Mass
211.973878
SMILES
[13CH]1=[13CH][13C](=[13C]([13C](=[13C]1Cl)C(=O)O)O)Cl
InChI
InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
FKIKPQHMWFZFEB-IDEBNGHGSA-N
Synonyms
3,6-Dichloro-2-hydroxybenzoic acid
3,6-DICHLOROSALICYLIC ACID
2-Hydroxy-3,6-dichlorobenzoic acid
2-Oxy-3,6-dichlorobenzoic acid
4YBF44H2O7
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.09
TPSA
57.53
LogP / Solubility
WLOGP
2.4
MLOGP
2.11
XLogP3
2.4
Consensus LogP
2.3
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501
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