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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1160573-37-4 / 2,5-dichloro-3-methylbenzoic acid
2,5-Dichloro-3-methylbenzoic acid | 2,5-Dichloro-3-methylbenzoicacid | MFCD11846004
Basic Information
CAS
1160573-37-4
Multi CAS
No
Molecular Formula
C8H6Cl2O2
Molecular Weight
205.030000
Exact Mass
203.974485
SMILES
CC1=CC(=CC(=C1Cl)C(=O)O)Cl
InChI
InChI=1S/C8H6Cl2O2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
BKNLUUIVGULQEY-UHFFFAOYSA-N
Synonyms
2,5-Dichloro-3-methylbenzoic acid
2,5-Dichloro-3-methylbenzoicacid
MFCD11846004
SCHEMBL8148635
2,5-dichloro-3-methyl-benzoic acid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.16
TPSA
37.3
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
3.1
Consensus LogP
2.91
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
