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CAS 4027-64-9 potassium [2S-(2alpha,5alpha,6beta)]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate molecular structure lightbox
CAS RN: 4027-64-9

potassium [2S-(2alpha,5alpha,6beta)]-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260124 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS4027-64-9
  • Purity/Analytical Methods: >99.0%
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4027-64-9 / potassium (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Standard CAS: 4027-64-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4027-64-9
Multi CAS
Yes
Molecular Formula
C8H9BRKNO3S
Molecular Weight
318.230000
Exact Mass
316.912360
InChI
InChI=1S/C8H10BrNO3S.K/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8;/h3-4,6H,1-2H3,(H,12,13);/q;+1/p-1/t3-,4+,6-;/m1./s1
InChIKey
CQZNGLCKZMVILO-ZXSAOVMCSA-M

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
53.81
TPSA
60.44

LogP / Solubility

WLOGP
-3.43
MLOGP
-3.01
XLogP3
-3.43
Consensus LogP
-3.29
Log S (ESOL)
0.42
Class (ESOL)
Highly soluble
Log S (Ali)
0.31
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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