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CAS 1926-86-9 6-AMINO-N-HEXANOIC ACID N-HEXYL ESTER P-TOLUENESULFONATE molecular structure lightbox
CAS RN: 1926-86-9

6-AMINO-N-HEXANOIC ACID N-HEXYL ESTER P-TOLUENESULFONATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251017 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1926-86-9
  • Purity/Analytical Methods: >99.0%
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1926-86-9 / hexyl 6-aminohexanoate;4-methylbenzenesulfonic acid

Standard CAS: 1926-86-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1926-86-9
Multi CAS
No
Molecular Formula
C19H33NO5S
Molecular Weight
387.500000
Exact Mass
387.207944
SMILES
CCCCCCOC(=O)CCCCCN.CC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C12H25NO2.C7H8O3S/c1-2-3-4-8-11-15-12(14)9-6-5-7-10-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,13H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKey
RVALTWBPTNLNAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
2
Molar refractivity
103.62
TPSA
106.69

LogP / Solubility

WLOGP
3.87
MLOGP
3.43
XLogP3
3.87
Consensus LogP
3.72
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.71
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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