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.
191728-83-3 / 2-chloro-N-phenylpyrimidin-4-amine
Basic Information
CAS
191728-83-3
Multi CAS
No
Molecular Formula
C10H8ClN3
Molecular Weight
205.640000
Exact Mass
205.040675
SMILES
C1=CC=C(C=C1)NC2=NC(=NC=C2)Cl
InChI
InChI=1S/C10H8ClN3/c11-10-12-7-6-9(14-10)13-8-4-2-1-3-5-8/h1-7H,(H,12,13,14)
InChIKey
YUNXWKOIMBXKRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.77
TPSA
37.81
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
3
Consensus LogP
2.8
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 191729-45-0 (3beta,5alpha,11alpha,12beta,14beta,17alpha)-12-(Acetyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-D-allopyranosyl)-3-O-methyl-beta-D-arabinohexopyranosyl]oxy]-8,14-epoxy-11-(2-methyl-1-oxobutoxy)pregnan-20-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/191729-45-0.gif)
