CAS RN: 13335-73-4
3,4-DIMETHYLPHENOXYACETIC 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.20251211 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS13335-73-4
- Purity/Analytical Methods: >99.0%
13335-73-4 / 2-(3,4-dimethylphenoxy)acetic acid
Basic Information
CAS
13335-73-4
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
SMILES
CC1=C(C=C(C=C1)OCC(=O)O)C
InChI
InChI=1S/C10H12O3/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey
GIEQJKZWTIFEJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.05
TPSA
46.53
LogP / Solubility
WLOGP
1.77
MLOGP
1.55
XLogP3
2.1
Consensus LogP
1.81
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (42.9%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (14.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (14.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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