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CAS 53332-29-9 DANSYL-L-ASPARTIC ACID DI(CYCLOHEXYLAMMONIUM) SALT molecular structure lightbox
CAS RN: 53332-29-9

DANSYL-L-ASPARTIC ACID DI(CYCLOHEXYLAMMONIUM) SALT

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5 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250303 100mg In stock Inquiry
Batchno.20251113 25mg In stock Inquiry
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  • Product code: starshine_CAS53332-29-9
  • Purity/Analytical Methods: >99.0%
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53332-29-9 / bis(cyclohexanamine);(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanedioic acid

Standard CAS: 53332-29-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53332-29-9
Multi CAS
Yes
Molecular Formula
C28H44N4O6S
Molecular Weight
564.700000
Exact Mass
564.298156
InChI
InChI=1S/C16H18N2O6S.2C6H13N/c1-18(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)17-12(16(21)22)9-15(19)20;2*7-6-4-2-1-3-5-6/h3-8,12,17H,9H2,1-2H3,(H,19,20)(H,21,22);2*6H,1-5,7H2/t12-;;/m0../s1
InChIKey
LANKQSXUDGQIRJ-LTCKWSDVSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
5
Molar refractivity
154.39
TPSA
176.05

LogP / Solubility

WLOGP
3.67
MLOGP
3.27
XLogP3
3.67
Consensus LogP
3.54
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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