CAS RN: 1809337-06-1
Benzoic acid, 5-chloro-3,4-dihydroxy-2-methyl-, methyl ester
- Product code: SSC-082226
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 1g, 5g, 10g, 25g, 0.25g
- Available purity: >95%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 5 In Stock | Shanghai | Inquiry |
| 10g | >95% | 5 In Stock | Shanghai | Inquiry |
| 25g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 0.25g | >95% | 3 In Stock | Shanghai | Inquiry |
1809337-06-1 / methyl 5-chloro-3,4-dihydroxy-2-methylbenzoate
Basic Information
CAS
1809337-06-1
Multi CAS
No
Molecular Formula
C9H9ClO4
Molecular Weight
216.620000
Exact Mass
216.018937
SMILES
CC1=C(C(=C(C=C1C(=O)OC)Cl)O)O
InChI
InChI=1S/C9H9ClO4/c1-4-5(9(13)14-2)3-6(10)8(12)7(4)11/h3,11-12H,1-2H3
InChIKey
DRIFJUQEJLRZPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
50.86
TPSA
66.76
LogP / Solubility
WLOGP
1.85
MLOGP
1.63
XLogP3
2.1
Consensus LogP
1.86
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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