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CAS 18694-40-1 Epirizole molecular structure lightbox
CAS RN: 18694-40-1

Epirizole

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  • Product code: starshine_CAS18694-40-1
  • Purity/Analytical Methods: >99.0%
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18694-40-1 / 4-methoxy-2-(5-methoxy-3-methylpyrazol-1-yl)-6-methylpyrimidine

Standard CAS: 18694-40-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
18694-40-1
Multi CAS
No
Molecular Formula
C11H14N4O2
Molecular Weight
234.250000
Exact Mass
234.111676
SMILES
CC1=CC(=NC(=N1)N2C(=CC(=N2)C)OC)OC
InChI
InChI=1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3
InChIKey
RHAXSHUQNIEUEY-UHFFFAOYSA-N

Physical Properties

Melting Point
90-92

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
61.73
TPSA
62.06

LogP / Solubility

WLOGP
1.3
MLOGP
1.14
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-3.23

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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