![CAS 126092-96-4 1H-Pyrrole-2-carboxylic acid, 4-[[(1,1-diMethylethoxy)carbonyl]aMino]-1-Methyl-, Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/126092-96-4.gif)
CAS RN: 126092-96-4
1H-Pyrrole-2-carboxylic acid, 4-[[(1,1-diMethylethoxy)carbonyl]aMino]-1-Methyl-, Methyl ester
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS126092-96-4
- Purity/Analytical Methods: >99.0%
126092-96-4 / methyl 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylate
Basic Information
CAS
126092-96-4
Multi CAS
No
Molecular Formula
C12H18N2O4
Molecular Weight
254.280000
Exact Mass
254.126657
SMILES
CC(C)(C)OC(=O)NC1=CN(C(=C1)C(=O)OC)C
InChI
InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)13-8-6-9(10(15)17-5)14(4)7-8/h6-7H,1-5H3,(H,13,16)
InChIKey
KUISTFIATJPTNA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66.61
TPSA
69.56
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
1.4
Consensus LogP
1.82
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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