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CAS 53483-70-8 (6R,7R)-4-Nitrobenzyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride molecular structure lightbox
CAS RN: 53483-70-8

(6R,7R)-4-Nitrobenzyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250602 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: LINR901017
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53483-70-8 / (4-nitrophenyl)methyl (6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

Standard CAS: 53483-70-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53483-70-8
Multi CAS
Yes
Molecular Formula
C14H13CL2N3O5S
Molecular Weight
406.200000
Exact Mass
404.995297
InChI
InChI=1S/C14H12ClN3O5S.ClH/c15-9-6-24-13-10(16)12(19)17(13)11(9)14(20)23-5-7-1-3-8(4-2-7)18(21)22;/h1-4,10,13H,5-6,16H2;1H/t10-,13-;/m1./s1
InChIKey
QUSLYJRJAKKYQP-HTMVYDOJSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
94.09
TPSA
115.77

LogP / Solubility

WLOGP
1.75
MLOGP
1.57
XLogP3
1.75
Consensus LogP
1.69
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly 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)
-3.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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