Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
115382-33-7 / 2,4-dichloro-3-methoxybenzoic acid
2,4-Dichloro-3-methoxybenzoic acid | MFCD26960583 | SCHEMBL17063591
Basic Information
CAS
115382-33-7
Multi CAS
No
Molecular Formula
C8H6Cl2O3
Molecular Weight
221.030000
Exact Mass
219.969399
SMILES
COC1=C(C=CC(=C1Cl)C(=O)O)Cl
InChI
InChI=1S/C8H6Cl2O3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
MMAQCSXFBGMUFH-UHFFFAOYSA-N
Synonyms
2,4-Dichloro-3-methoxybenzoic acid
MFCD26960583
SCHEMBL17063591
2,4-Dichloro-3-methoxybenzoicacid
2,4-dichloro-3-methoxy-benzoic acid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.97
TPSA
46.53
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.2
Consensus LogP
2.43
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.15
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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