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CAS 100949-31-3 6-BROMO-4,8-DICHLOROQUINAZOLINE molecular structure lightbox
CAS RN: 100949-31-3

6-BROMO-4,8-DICHLOROQUINAZOLINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250129 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS100949-31-3
  • Purity/Analytical Methods: >99.0%
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100949-31-3 / 6-bromo-4,8-dichloroquinazoline

6-Bromo-4,8-dichloroquinazoline

Standard CAS: 100949-31-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100949-31-3
Multi CAS
No
Molecular Formula
C8H3BrCl2N2
Molecular Weight
277.930000
Exact Mass
275.885670
SMILES
C1=C(C=C(C2=C1C(=NC=N2)Cl)Cl)Br
InChI
InChI=1S/C8H3BrCl2N2/c9-4-1-5-7(6(10)2-4)12-3-13-8(5)11/h1-3H
InChIKey
HITXWPIYOSHOEL-UHFFFAOYSA-N
Synonyms
6-Bromo-4,8-dichloroquinazoline

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
57.26
TPSA
25.78

LogP / Solubility

WLOGP
3.7
MLOGP
3.26
XLogP3
3.8
Consensus LogP
3.59
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

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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