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CAS 114969-94-7 Pyrimidine, 5-chloro-4-methoxy- (9CI) molecular structure lightbox
CAS RN: 114969-94-7

Pyrimidine, 5-chloro-4-methoxy- (9CI)

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260116 25mg / 100mg / 500mg Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS114969-94-7
  • Purity/Analytical Methods: >99.0%
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114969-94-7 / 5-chloro-4-methoxypyrimidine

5-Chloro-4-methoxypyrimidine | Pyrimidine, 5-chloro-4-methoxy- | Pyrimidine, 5-chloro-4-methoxy- (9CI)

Standard CAS: 114969-94-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114969-94-7
Multi CAS
No
Molecular Formula
C5H5ClN2O
Molecular Weight
144.560000
Exact Mass
144.009041
SMILES
COC1=NC=NC=C1Cl
InChI
InChI=1S/C5H5ClN2O/c1-9-5-4(6)2-7-3-8-5/h2-3H,1H3
InChIKey
XNNJRXKCQCFXLP-UHFFFAOYSA-N
Synonyms
5-Chloro-4-methoxypyrimidine Pyrimidine, 5-chloro-4-methoxy- Pyrimidine, 5-chloro-4-methoxy- (9CI) MFCD18415807 SCHEMBL282054

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
33.59
TPSA
35.01

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
1.1
Consensus LogP
1.08
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-2.79

Drug-likeness / Medicinal Chemistry

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

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