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CAS 1566908-17-5 Quinazoline, 8-bromo-4-chloro-5-methyl- molecular structure lightbox
CAS RN: 1566908-17-5

Quinazoline, 8-bromo-4-chloro-5-methyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251120 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1566908-17-5
  • Purity/Analytical Methods: >99.0%
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1566908-17-5 / 8-bromo-4-chloro-5-methylquinazoline

Standard CAS: 1566908-17-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1566908-17-5
Multi CAS
No
Molecular Formula
C9H6BrClN2
Molecular Weight
257.510000
Exact Mass
255.940290
SMILES
CC1=C2C(=C(C=C1)Br)N=CN=C2Cl
InChI
InChI=1S/C9H6BrClN2/c1-5-2-3-6(10)8-7(5)9(11)13-4-12-8/h2-4H,1H3
InChIKey
XUYVXAMPWFNSTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.11
H-bond acceptors
2
Molar refractivity
56.99
TPSA
25.78

LogP / Solubility

WLOGP
3.35
MLOGP
2.96
XLogP3
3.6
Consensus LogP
3.3
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
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)
-1.91

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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