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CAS 1245648-65-0 4-chloro-6-methoxypyrimidine-2-carbaldehyde molecular structure lightbox
CAS RN: 1245648-65-0

4-chloro-6-methoxypyrimidine-2-carbaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260306 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1245648-65-0
  • Purity/Analytical Methods: >99.0%
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1245648-65-0 / 4-chloro-6-methoxypyrimidine-2-carbaldehyde

Standard CAS: 1245648-65-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245648-65-0
Multi CAS
No
Molecular Formula
C6H5ClN2O2
Molecular Weight
172.570000
Exact Mass
172.003955
SMILES
COC1=CC(=NC(=N1)C=O)Cl
InChI
InChI=1S/C6H5ClN2O2/c1-11-6-2-4(7)8-5(3-10)9-6/h2-3H,1H3
InChIKey
GWZMRGYYXPLSSS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
38.98
TPSA
52.08

LogP / Solubility

WLOGP
0.95
MLOGP
0.83
XLogP3
1.3
Consensus LogP
1.03
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
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)
-3.1

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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