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: 0.1g, 0.25g, 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.
28735-09-3 / 4-chloro-3H-quinazolin-2-one
Basic Information
CAS
28735-09-3
Multi CAS
No
Molecular Formula
C8H5ClN2O
Molecular Weight
180.590000
Exact Mass
180.009041
SMILES
C1=CC2=C(NC(=O)N=C2C=C1)Cl
InChI
InChI=1S/C8H5ClN2O/c9-7-5-3-1-2-4-6(5)10-8(12)11-7/h1-4H,(H,10,11,12)
InChIKey
KRHIRJLGBOGLNS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.37
TPSA
45.75
LogP / Solubility
WLOGP
1.58
MLOGP
1.38
XLogP3
1.5
Consensus LogP
1.49
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
