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CAS 171178-37-3 7-Fluoropyrido[4,3-d]pyriMidin-4(1H)-one molecular structure lightbox
CAS RN: 171178-37-3

7-Fluoropyrido[4,3-d]pyriMidin-4(1H)-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250903 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS171178-37-3
  • Purity/Analytical Methods: >99.0%
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171178-37-3 / 7-fluoro-3H-pyrido[4,3-d]pyrimidin-4-one

Standard CAS: 171178-37-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171178-37-3
Multi CAS
No
Molecular Formula
C7H4FN3O
Molecular Weight
165.120000
Exact Mass
165.033840
SMILES
C1=C2C(=CN=C1F)C(=O)NC=N2
InChI
InChI=1S/C7H4FN3O/c8-6-1-5-4(2-9-6)7(12)11-3-10-5/h1-3H,(H,10,11,12)
InChIKey
LWRUMQJSJBZUCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.12
TPSA
58.64

LogP / Solubility

WLOGP
0.46
MLOGP
0.4
XLogP3
0.1
Consensus LogP
0.32
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.4

Drug-likeness / Medicinal Chemistry

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

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