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CAS 110073-43-3 2,4(1H,3H)-Pyrimidinedione, 1-(chloroacetyl)-5-fluoro- (9CI) molecular structure lightbox
CAS RN: 110073-43-3

2,4(1H,3H)-Pyrimidinedione, 1-(chloroacetyl)-5-fluoro- (9CI)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250922 100mg / 250mg / 1g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS110073-43-3
  • Purity/Analytical Methods: >99.0%
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110073-43-3 / 1-(2-chloroacetyl)-5-fluoropyrimidine-2,4-dione

DTXSID30664295 | 1-(Chloroacetyl)-5-fluoropyrimidine-2,4(1H,3H)-dione | RefChem:226319

Standard CAS: 110073-43-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110073-43-3
Multi CAS
Yes
Molecular Formula
C6H4ClFN2O3
Molecular Weight
206.560000
Exact Mass
205.989448
SMILES
C1=C(C(=O)NC(=O)N1C(=O)CCl)F
InChI
InChI=1S/C6H4ClFN2O3/c7-1-4(11)10-2-3(8)5(12)9-6(10)13/h2H,1H2,(H,9,12,13)
InChIKey
YTFLGHPCLLMJDW-UHFFFAOYSA-N
Synonyms
DTXSID30664295 1-(Chloroacetyl)-5-fluoropyrimidine-2,4(1H,3H)-dione RefChem:226319 DTXCID70615044 1-(2-Chloroacetyl)-5-fluoropyrimidine-2,4(1H,3H)-dione

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.63
TPSA
71.93

LogP / Solubility

WLOGP
-0.45
MLOGP
-0.39
XLogP3
-0.5
Consensus LogP
-0.45
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.75
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.3

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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