CAS RN: 143869-67-4
Butanedioic acid, chloromethyl phenylmethyl ester
- Product code: SSC-055153
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: 1g, 10g, 5g, 0.25g, 25g, 0.1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 5 In Stock | Hong Kong | Inquiry |
| 10g | ≥95% | 4 In Stock | Shanghai | Inquiry |
| 5g | ≥95% | 3 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
| 25g | ≥95% | 2 In Stock | Shanghai | Inquiry |
| 0.1g | ≥95% | 1 In Stock | Beijing | Inquiry |
143869-67-4 / 1-O-benzyl 4-O-(chloromethyl) butanedioate
Basic Information
CAS
143869-67-4
Multi CAS
No
Molecular Formula
C12H13ClO4
Molecular Weight
256.680000
Exact Mass
256.050237
SMILES
C1=CC=C(C=C1)COC(=O)CCC(=O)OCCl
InChI
InChI=1S/C12H13ClO4/c13-9-17-12(15)7-6-11(14)16-8-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey
CSQJMNMWWYYBBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
62.28
TPSA
52.6
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.1
Consensus LogP
2.11
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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