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CAS 627090-10-2 Aldehyde Reactive Probe (trifluoroacetate salt) molecular structure lightbox
CAS RN: 627090-10-2

Aldehyde Reactive Probe (trifluoroacetate salt)

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250609 100mg In stock Shanghai Inquiry
Batchno.20260530 250mg In stock Shanghai Inquiry
Batchno.20260318 25mg In stock Shanghai Inquiry
Batchno.20250523 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS627090-10-2
  • Purity/Analytical Methods: >99.0%
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627090-10-2 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N'-(2-aminooxyacetyl)pentanehydrazide;2,2,2-trifluoroacetic acid

Standard CAS: 627090-10-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
627090-10-2
Multi CAS
No
Molecular Formula
C14F3H22N5O6S
Molecular Weight
445.420000
Exact Mass
445.124289
InChI
InChI=1S/C12H21N5O4S.C2HF3O2/c13-21-5-10(19)17-16-9(18)4-2-1-3-8-11-7(6-22-8)14-12(20)15-11;3-2(4,5)1(6)7/h7-8,11H,1-6,13H2,(H,16,18)(H,17,19)(H2,14,15,20);(H,6,7)/t7-,8-,11-;/m0./s1
InChIKey
YJYRTJQOEOYKFD-AEXHUXLESA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.71
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
6
Molar refractivity
94.07
TPSA
171.88

LogP / Solubility

WLOGP
-0.62
MLOGP
-0.51
XLogP3
-0.62
Consensus LogP
-0.58
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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