CAS RN: 89371-35-7
(S)-1-METHYL-2-OXO-IMIDAZOLIDINE-4-CARBOXYLIC ACID BENZYL ESTER
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS89371-35-7
- Purity/Analytical Methods: >99.0%
89371-35-7 / benzyl 1-methyl-2-oxoimidazolidine-4-carboxylate
Basic Information
CAS
89371-35-7
Multi CAS
Yes
Molecular Formula
C12H14N2O3
Molecular Weight
234.250000
Exact Mass
234.100442
InChI
InChI=1S/C12H14N2O3/c1-14-7-10(13-12(14)16)11(15)17-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)/t10-/m0/s1
InChIKey
SXTMXSXWPZPIFG-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.19
TPSA
58.64
LogP / Solubility
WLOGP
0.75
MLOGP
0.67
XLogP3
0.8
Consensus LogP
0.74
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
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)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 89374-52-7 2-mercapto-1-methylpyrido[2,3-d]pyrimidin-4(1H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/89374-52-7.gif)
