CAS RN: 5305-43-1
6-chloro-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
- Product code: SSC-160228
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.
5305-43-1 / 4-chloro-6-oxo-1H-pyrimidine-5-carbonitrile
Basic Information
CAS
5305-43-1
Multi CAS
No
Molecular Formula
C5H2CLN3O
Molecular Weight
155.540000
Exact Mass
154.988639
InChI
InChI=1S/C5H2ClN3O/c6-4-3(1-7)5(10)9-2-8-4/h2H,(H,8,9,10)
InChIKey
PEBPXXOYLASTAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.58
TPSA
69.54
LogP / Solubility
WLOGP
0.29
MLOGP
0.25
XLogP3
0.1
Consensus LogP
0.21
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.92
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 5307-99-3 7,7-Dichlorobicyclo[3.2.0]hept-2-en-6-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5307-99-3.gif)
