CAS RN: 202523-13-5
Heller-Sarpong Reagent-Homoallyl
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS202523-13-5
- Purity/Analytical Methods: >99.0%
202523-13-5 / but-3-enyl imidazole-1-carboxylate
Basic Information
CAS
202523-13-5
Multi CAS
No
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
SMILES
C=CCCOC(=O)N1C=CN=C1
InChI
InChI=1S/C8H10N2O2/c1-2-3-6-12-8(11)10-5-4-9-7-10/h2,4-5,7H,1,3,6H2
InChIKey
BNGLJMQCDKTXTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
43.79
TPSA
44.12
LogP / Solubility
WLOGP
1.44
MLOGP
1.27
XLogP3
1.2
Consensus LogP
1.3
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.3
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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
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]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501
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