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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1125632-11-2 / methyl 2-chloro-3-hydroxybenzoate
Methyl 2-chloro-3-hydroxybenzoate | DTXSID90738305 | RefChem:354173
Basic Information
CAS
1125632-11-2
Multi CAS
No
Molecular Formula
C8H7ClO3
Molecular Weight
186.590000
Exact Mass
186.008372
SMILES
COC(=O)C1=C(C(=CC=C1)O)Cl
InChI
InChI=1S/C8H7ClO3/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4,10H,1H3
InChIKey
GREOJHHAAXRYGY-UHFFFAOYSA-N
Synonyms
Methyl 2-chloro-3-hydroxybenzoate
DTXSID90738305
RefChem:354173
DTXCID30689049
MFCD13189670
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.46
TPSA
46.53
LogP / Solubility
WLOGP
1.83
MLOGP
1.61
XLogP3
2
Consensus LogP
1.81
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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
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