CAS RN: 89487-99-0
4-Hydroxy-2-(methylthio)pyrimidine-5-carbonitrile
- Product code: SSC-201475
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
89487-99-0 / 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
Basic Information
CAS
89487-99-0
Multi CAS
Yes
Molecular Formula
C6H5N3OS
Molecular Weight
167.190000
Exact Mass
167.015333
InChI
InChI=1S/C6H5N3OS/c1-11-6-8-3-4(2-7)5(10)9-6/h3H,1H3,(H,8,9,10)
InChIKey
XTLKENCFQIAAJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.35
TPSA
69.54
LogP / Solubility
WLOGP
0.36
MLOGP
0.32
XLogP3
0.1
Consensus LogP
0.26
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
Class (SILICOS-IT)
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)
-3.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
