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CAS 1189105-79-0 Ethyl 7-bromo-4-chloroquinazoline-2-carboxylate molecular structure lightbox
CAS RN: 1189105-79-0

Ethyl 7-bromo-4-chloroquinazoline-2-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250122 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1189105-79-0
  • Purity/Analytical Methods: >99.0%
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1189105-79-0 / ethyl 7-bromo-4-chloroquinazoline-2-carboxylate

Ethyl 7-bromo-4-chloroquinazoline-2-carboxylate | MFCD12675153 | Ethyl7-bromo-4-chloroquinazoline-2-carboxylate

Standard CAS: 1189105-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1189105-79-0
Multi CAS
No
Molecular Formula
C11H8BrClN2O2
Molecular Weight
315.550000
Exact Mass
313.945770
SMILES
CCOC(=O)C1=NC2=C(C=CC(=C2)Br)C(=N1)Cl
InChI
InChI=1S/C11H8BrClN2O2/c1-2-17-11(16)10-14-8-5-6(12)3-4-7(8)9(13)15-10/h3-5H,2H2,1H3
InChIKey
WNPLYNAOTKPPLG-UHFFFAOYSA-N
Synonyms
Ethyl 7-bromo-4-chloroquinazoline-2-carboxylate MFCD12675153 Ethyl7-bromo-4-chloroquinazoline-2-carboxylate SCHEMBL163814 DTXSID90671248

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
68.2
TPSA
52.08

LogP / Solubility

WLOGP
3.22
MLOGP
2.85
XLogP3
3.7
Consensus LogP
3.26
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36

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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