CAS RN: 1160264-24-3
3-chloro-1-(4-chlorobenzoyl)propyl 4-aminobenzoate
- Product code: SSC-016109
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1160264-24-3 / [4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-aminobenzoate
3-CHLORO-1-(4-CHLOROBENZOYL)PROPYL 4-AMINOBENZOATE | 4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl 4-aminobenzoate | MFCD12197724
Basic Information
CAS
1160264-24-3
Multi CAS
No
Molecular Formula
C17H15Cl2NO3
Molecular Weight
352.200000
Exact Mass
351.042899
SMILES
C1=CC(=CC=C1C(=O)OC(CCCl)C(=O)C2=CC=C(C=C2)Cl)N
InChI
InChI=1S/C17H15Cl2NO3/c18-10-9-15(16(21)11-1-5-13(19)6-2-11)23-17(22)12-3-7-14(20)8-4-12/h1-8,15H,9-10,20H2
InChIKey
GEKVSQIMIVPIQR-UHFFFAOYSA-N
Synonyms
3-CHLORO-1-(4-CHLOROBENZOYL)PROPYL 4-AMINOBENZOATE
4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl 4-aminobenzoate
MFCD12197724
[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-aminobenzoate
1-butanone, 2-[(4-aminobenzoyl)oxy]-4-chloro-1-(4-chlorophenyl)-
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.18
TPSA
69.39
LogP / Solubility
WLOGP
3.96
MLOGP
3.5
XLogP3
4.1
Consensus LogP
3.85
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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