![CAS 189747-31-7 6-Chloropyrimido[5,4-d]pyrimidin-4(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/189747-31-7.gif)
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
189747-31-7 / 2-chloro-7H-pyrimido[5,4-d]pyrimidin-8-one
Basic Information
CAS
189747-31-7
Multi CAS
No
Molecular Formula
C6H3ClN4O
Molecular Weight
182.570000
Exact Mass
181.999538
SMILES
C1=C2C(=NC(=N1)Cl)C(=O)NC=N2
InChI
InChI=1S/C6H3ClN4O/c7-6-8-1-3-4(11-6)5(12)10-2-9-3/h1-2H,(H,9,10,12)
InChIKey
OBLBJCVARYVWJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.96
TPSA
71.53
LogP / Solubility
WLOGP
0.37
MLOGP
0.32
XLogP3
0.3
Consensus LogP
0.33
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.15
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)
-3.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
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BENZENEACETIC ACID, 5-BROMO-2-NITRO-, METHYL ESTER
- CAS RN: 189748-25-2
- Product Code: SSC-088865
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