CAS RN: 147411-69-6
(E)-PYRIMINOBAC-METHYL
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS147411-69-6
- Purity/Analytical Methods: >99.0%
147411-69-6 / methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate
Basic Information
CAS
147411-69-6
Multi CAS
No
Molecular Formula
C17H19N3O6
Molecular Weight
361.300000
Exact Mass
361.127385
SMILES
C/C(=N\OC)/C1=C(C(=CC=C1)OC2=NC(=CC(=N2)OC)OC)C(=O)OC
InChI
InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+
InChIKey
USSIUIGPBLPCDF-KEBDBYFISA-N
Physical Properties
Melting Point
105 - 106 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
9
Molar refractivity
92.21
TPSA
101.36
LogP / Solubility
WLOGP
2.44
MLOGP
2.17
XLogP3
2.8
Consensus LogP
2.47
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
Not Classified
H316: Causes mild skin irritation [Warning Skin corrosion/irritation]
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H320: Causes eye irritation [Warning Serious eye damage/eye irritation]
H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
Precautionary Statement Codes
P261, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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