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CAS 730951-40-3 7-Chloro-2-chloroMethyl-1H-quinazolin-4-one molecular structure lightbox
CAS RN: 730951-40-3

7-Chloro-2-chloroMethyl-1H-quinazolin-4-one

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250304 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS730951-40-3
  • Purity/Analytical Methods: >99.0%
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730951-40-3 / 7-chloro-2-(chloromethyl)-3H-quinazolin-4-one

Standard CAS: 730951-40-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
730951-40-3
Multi CAS
No
Molecular Formula
C9H6CL2N2O
Molecular Weight
229.060000
Exact Mass
227.985718
InChI
InChI=1S/C9H6Cl2N2O/c10-4-8-12-7-3-5(11)1-2-6(7)9(14)13-8/h1-3H,4H2,(H,12,13,14)
InChIKey
TZKMSVDMQKWFBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.93
TPSA
45.75

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
1.9
Consensus LogP
2.09
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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