CAS RN: 65619-21-8
4-(3-chloro-phenyl)-4-cyanoheptanedioic acid dimethyl ester.
- Product code: SSC-175256
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, 0.25g, 1g, 5g, 10g, 25g
- Available purity: ≥97%
- 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 | ≥97% | 5 In Stock | Shanghai | Inquiry |
| 0.25g | ≥97% | 5 In Stock | Hong Kong | Inquiry |
| 1g | ≥97% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥97% | 5 In Stock | Shanghai | Inquiry |
| 10g | ≥97% | 5 In Stock | Shanghai | Inquiry |
| 25g | ≥97% | 5 In Stock | Shanghai | Inquiry |
65619-21-8 / dimethyl 4-(3-chlorophenyl)-4-cyanoheptanedioate
Basic Information
CAS
65619-21-8
Multi CAS
No
Molecular Formula
C16H18CLNO4
Molecular Weight
323.770000
Exact Mass
323.092436
InChI
InChI=1S/C16H18ClNO4/c1-21-14(19)6-8-16(11-18,9-7-15(20)22-2)12-4-3-5-13(17)10-12/h3-5,10H,6-9H2,1-2H3
InChIKey
NALQEAVLMLLZJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
81.24
TPSA
76.39
LogP / Solubility
WLOGP
3.01
MLOGP
2.66
XLogP3
2.4
Consensus LogP
2.69
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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