![CAS 1258595-00-4 Benzenepropanoic acid, 4-chloro-3-[[(1,1-dimethylethoxy)carbonyl]amino]-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258595-00-4.gif)
CAS RN: 1258595-00-4
Benzenepropanoic acid, 4-chloro-3-[[(1,1-dimethylethoxy)carbonyl]amino]-, ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250922 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1258595-00-4
- Purity/Analytical Methods: >99.0%
1258595-00-4 / ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
Basic Information
CAS
1258595-00-4
Multi CAS
No
Molecular Formula
C16H22ClNO4
Molecular Weight
327.800000
Exact Mass
327.123736
SMILES
CCOC(=O)CCC1=CC(=C(C=C1)Cl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H22ClNO4/c1-5-21-14(19)9-7-11-6-8-12(17)13(10-11)18-15(20)22-16(2,3)4/h6,8,10H,5,7,9H2,1-4H3,(H,18,20)
InChIKey
NIDKCCJZUOZEQN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.26
TPSA
64.63
LogP / Solubility
WLOGP
4.18
MLOGP
3.7
XLogP3
3.6
Consensus LogP
3.83
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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