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CAS 1698027-00-7 tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1698027-00-7

tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250628 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1698027-00-7
  • Purity/Analytical Methods: >99.0%
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1698027-00-7 / tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate

Standard CAS: 1698027-00-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1698027-00-7
Multi CAS
No
Molecular Formula
C17H20BrClN4O2
Molecular Weight
427.700000
Exact Mass
426.045820
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)Cl)Br
InChI
InChI=1S/C17H20BrClN4O2/c1-17(2,3)25-16(24)23-6-4-22(5-7-23)15-11-8-13(19)12(18)9-14(11)20-10-21-15/h8-10H,4-7H2,1-3H3
InChIKey
MXCAHKDRUSKPGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
102.27
TPSA
58.56

LogP / Solubility

WLOGP
4.1
MLOGP
3.64
XLogP3
4
Consensus LogP
3.91
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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