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CAS 156647-96-0 4-HYDROXY-6-METHYLPYRIMIDINE molecular structure lightbox
CAS RN: 156647-96-0

4-HYDROXY-6-METHYLPYRIMIDINE

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  • Product code: starshine_CAS156647-96-0
  • Purity/Analytical Methods: >99.0%
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156647-96-0 / 4-methyl-1H-pyrimidin-6-one

Standard CAS: 156647-96-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
156647-96-0
Multi CAS
No
Molecular Formula
C5H6N2O
Molecular Weight
110.110000
Exact Mass
110.048013
SMILES
CC1=CC(=O)NC=N1
InChI
InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)
InChIKey
LHRIUKSRPHFASO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
29.59
TPSA
45.75

LogP / Solubility

WLOGP
0.08
MLOGP
0.06
XLogP3
-0.3
Consensus LogP
-0.05
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.44
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)
-3.34

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)
Corrosive Irritant
Signal
Danger Warning
GHS Hazard Statements
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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