![CAS 151072-00-3 2-Thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid, 3-oxo-, (4-nitrophenyl)methyl ester, (1S,4S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/151072-00-3.gif)
CAS RN: 151072-00-3
2-Thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid, 3-oxo-, (4-nitrophenyl)methyl ester, (1S,4S)-
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS151072-00-3
- Purity/Analytical Methods: >99.0%
151072-00-3 / (4-nitrophenyl)methyl (1S,4S)-3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
Basic Information
CAS
151072-00-3
Multi CAS
No
Molecular Formula
C13H12N2O5S
Molecular Weight
308.310000
Exact Mass
308.046693
SMILES
C1[C@H]2CN([C@@H]1C(=O)S2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O5S/c16-12-11-5-10(21-12)6-14(11)13(17)20-7-8-1-3-9(4-2-8)15(18)19/h1-4,10-11H,5-7H2/t10-,11-/m0/s1
InChIKey
UCDOMXQZYYKAEQ-QWRGUYRKSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
74.78
TPSA
89.75
LogP / Solubility
WLOGP
1.95
MLOGP
1.73
XLogP3
1.9
Consensus LogP
1.86
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5.5
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