CAS RN: 1166378-30-8
6-bromo-7-chloroquinazoline-2,4-diol
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1166378-30-8
- Purity/Analytical Methods: >99.0%
1166378-30-8 / 6-bromo-7-chloro-1H-quinazoline-2,4-dione
6-Bromo-7-chloroquinazoline-2,4-diol | 6-bromo-7-chloroquinazoline-2,4(1H,3H)-dione | 6-bromo-7-chloro-1H-quinazoline-2,4-dione
Basic Information
CAS
1166378-30-8
Multi CAS
No
Molecular Formula
C8H4BrClN2O2
Molecular Weight
275.480000
Exact Mass
273.914470
SMILES
C1=C2C(=CC(=C1Br)Cl)NC(=O)NC2=O
InChI
InChI=1S/C8H4BrClN2O2/c9-4-1-3-6(2-5(4)10)11-8(14)12-7(3)13/h1-2H,(H2,11,12,13,14)
InChIKey
DWHJEOWAZBCNNS-UHFFFAOYSA-N
Synonyms
6-Bromo-7-chloroquinazoline-2,4-diol
6-bromo-7-chloroquinazoline-2,4(1H,3H)-dione
6-bromo-7-chloro-1H-quinazoline-2,4-dione
MFCD29058761
C8H4BrClN2O2
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.9
TPSA
65.72
LogP / Solubility
WLOGP
1.63
MLOGP
1.45
XLogP3
2.1
Consensus LogP
1.73
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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