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CAS 1315000-92-0 1,2-Aziridinedicarboxylic acid, 1-(1,1-diMethylethyl) ester, (2S)- molecular structure lightbox
CAS RN: 1315000-92-0

1,2-Aziridinedicarboxylic acid, 1-(1,1-diMethylethyl) ester, (2S)-

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  • Product code: starshine_CAS1315000-92-0
  • Purity/Analytical Methods: >99.0%
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1315000-92-0 / (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid

Standard CAS: 1315000-92-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1315000-92-0
Multi CAS
No
Molecular Formula
C8H13NO4
Molecular Weight
187.190000
Exact Mass
187.084458
SMILES
CC(C)(C)OC(=O)N1C[C@H]1C(=O)O
InChI
InChI=1S/C8H13NO4/c1-8(2,3)13-7(12)9-4-5(9)6(10)11/h5H,4H2,1-3H3,(H,10,11)/t5-,9?/m0/s1
InChIKey
IMJKDYRGASHUBX-GXRJOMEUSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.36
TPSA
66.61

LogP / Solubility

WLOGP
0.69
MLOGP
0.61
XLogP3
0.5
Consensus LogP
0.6
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-3.37

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
2.5

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