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CAS 1293987-84-4 7-Bromo-3-methyl-3H-quinazolin-4-one molecular structure lightbox
CAS RN: 1293987-84-4

7-Bromo-3-methyl-3H-quinazolin-4-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250407 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1293987-84-4
  • Purity/Analytical Methods: >99.0%
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1293987-84-4 / 7-bromo-3-methylquinazolin-4-one

Standard CAS: 1293987-84-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1293987-84-4
Multi CAS
No
Molecular Formula
C9H7BrN2O
Molecular Weight
239.070000
Exact Mass
237.974180
SMILES
CN1C=NC2=C(C1=O)C=CC(=C2)Br
InChI
InChI=1S/C9H7BrN2O/c1-12-5-11-8-4-6(10)2-3-7(8)9(12)13/h2-5H,1H3
InChIKey
IFLDEWORNSLMPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.11
H-bond acceptors
3
Molar refractivity
54.68
TPSA
34.89

LogP / Solubility

WLOGP
1.7
MLOGP
1.5
XLogP3
1.4
Consensus LogP
1.53
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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