CAS RN: 21971-21-1
2-Chloro-4-methoxybenzoic Acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-105666
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: 10g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 10g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
21971-21-1 / 2-chloro-4-methoxybenzoic acid
Basic Information
CAS
21971-21-1
Multi CAS
No
Molecular Formula
C8H7ClO3
Molecular Weight
186.590000
Exact Mass
186.008372
SMILES
COC1=CC(=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C8H7ClO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKey
IBANGHTVBPZCHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.96
TPSA
46.53
LogP / Solubility
WLOGP
2.05
MLOGP
1.8
XLogP3
2.2
Consensus LogP
2.02
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
