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
- Available purity: >95%
- Inventory rows with stock: 3
- 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.
1314028-89-1 / methyl 2-(2-chlorophenyl)-2-(2-thiophen-3-ylethylamino)acetate
Basic Information
CAS
1314028-89-1
Multi CAS
No
Molecular Formula
C15H16ClNO2S
Molecular Weight
309.800000
Exact Mass
309.059028
SMILES
COC(=O)C(C1=CC=CC=C1Cl)NCCC2=CSC=C2
InChI
InChI=1S/C15H16ClNO2S/c1-19-15(18)14(12-4-2-3-5-13(12)16)17-8-6-11-7-9-20-10-11/h2-5,7,9-10,14,17H,6,8H2,1H3
InChIKey
ZUOIOFBGTMFVHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.23
TPSA
38.33
LogP / Solubility
WLOGP
3.45
MLOGP
3.05
XLogP3
3.7
Consensus LogP
3.4
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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![CAS 1314080-83-5 N-[(9R)-6′-Methoxycinchonan-9-yl]-N’-[[(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-diMethyl-7-(1-Methylethyl)-1-phenanthrenyl]Methyl]-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1314080-83-5.gif)
![CAS 1314132-81-4 (11bR)-4-mercapto-2,6-bis[2,4,6-tris(1-methylethyl)phenyl]-4-oxide-Dinaphtho[2,1-d:1′,2’f][1,3,2]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1314132-81-4.gif)