CAS RN: 51077-13-5
1-(TERT-BUTOXYCARBONYL)-2,5-DIHYDRO-1H-PYRROLE-2-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251215 | 250mg / 500mg / 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS51077-13-5
- Purity/Analytical Methods: >99.0%
51077-13-5 / 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid
Basic Information
CAS
51077-13-5
Multi CAS
Yes
Molecular Formula
C10H15NO4
Molecular Weight
213.230000
Exact Mass
213.100108
InChI
InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)
InChIKey
BMIGSRMSSCUMAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.5
TPSA
66.84
LogP / Solubility
WLOGP
1.25
MLOGP
1.1
XLogP3
1.1
Consensus LogP
1.15
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
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)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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