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CAS 111129-64-7 4 6-DIHYDROXY-5-ETHYLPYRIMIDINE 99 molecular structure lightbox
CAS RN: 111129-64-7

4 6-DIHYDROXY-5-ETHYLPYRIMIDINE 99

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260610 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS111129-64-7
  • Purity/Analytical Methods: >99.0%
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111129-64-7 / 5-ethyl-4-hydroxy-1H-pyrimidin-6-one

4,6-dihydroxy-5-ethylpyrimidine | RefChem:508085 | 631-212-7

Standard CAS: 111129-64-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111129-64-7
Multi CAS
Yes
Molecular Formula
C6H8N2O2
Molecular Weight
140.140000
Exact Mass
140.058578
SMILES
CCC1=C(N=CNC1=O)O
InChI
InChI=1S/C6H8N2O2/c1-2-4-5(9)7-3-8-6(4)10/h3H,2H2,1H3,(H2,7,8,9,10)
InChIKey
PYZFNSYJSDPLHL-UHFFFAOYSA-N
Synonyms
4,6-dihydroxy-5-ethylpyrimidine RefChem:508085 631-212-7 5-ethylpyrimidine-4,6-diol 5-ethyl-6-hydroxypyrimidin-4(3H)-one

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
35.9
TPSA
65.98

LogP / Solubility

WLOGP
0.04
MLOGP
0.03
XLogP3
-0.1
Consensus LogP
-0.01
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.72
Class (SILICOS-IT)
Very 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)
-3.55

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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