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CAS 377734-55-9 7-hydroxy-N,N,N-trimethylnaphthalen-2-aminium methyl sulfate molecular structure lightbox
CAS RN: 377734-55-9

7-hydroxy-N,N,N-trimethylnaphthalen-2-aminium methyl sulfate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250315 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS377734-55-9
  • Purity/Analytical Methods: >99.0%
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377734-55-9 / (7-hydroxynaphthalen-2-yl)-trimethylazanium;methyl sulfate

Standard CAS: 377734-55-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
377734-55-9
Multi CAS
No
Molecular Formula
C14H19NO5S
Molecular Weight
313.370000
Exact Mass
313.098394
InChI
InChI=1S/C13H15NO.CH4O4S/c1-14(2,3)12-6-4-10-5-7-13(15)9-11(10)8-12;1-5-6(2,3)4/h4-9H,1-3H3;1H3,(H,2,3,4)
InChIKey
GEDKRKQRFSXAAO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.89
TPSA
86.66

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
1.84
Consensus LogP
1.77
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

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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