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CAS 2085372-13-8 Avibactam Impurity D molecular structure lightbox
CAS RN: 2085372-13-8

Avibactam Impurity D

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Batchno.20251030 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2085372-13-8
  • Purity/Analytical Methods: >99.0%
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2085372-13-8 / ethyl (2S,5S)-5-(phenylmethoxyamino)piperidine-2-carboxylate

Standard CAS: 2085372-13-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2085372-13-8
Multi CAS
No
Molecular Formula
C15H22N2O3
Molecular Weight
278.350000
Exact Mass
278.163043
SMILES
CCOC(=O)[C@@H]1CC[C@@H](CN1)NOCC2=CC=CC=C2
InChI
InChI=1S/C15H22N2O3/c1-2-19-15(18)14-9-8-13(10-16-14)17-20-11-12-6-4-3-5-7-12/h3-7,13-14,16-17H,2,8-11H2,1H3/t13-,14-/m0/s1
InChIKey
HJFGESFJQKOOEY-KBPBESRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
75.81
TPSA
59.59

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.8
Consensus LogP
1.47
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately 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)
-3.43

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
2.5

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