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CAS 26727-22-0 H-GAMMA-ABU-OBZL P-TOSYLATE molecular structure lightbox
CAS RN: 26727-22-0

H-GAMMA-ABU-OBZL P-TOSYLATE

  • Product code: SSC-124856
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 26727-22-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

26727-22-0 / benzyl 4-aminobutanoate;4-methylbenzenesulfonic acid

Standard CAS: 26727-22-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26727-22-0
Multi CAS
No
Molecular Formula
C18H23NO5S
Molecular Weight
365.400000
Exact Mass
365.129694
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CCCN
InChI
InChI=1S/C11H15NO2.C7H8O3S/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6H,4,7-9,12H2;2-5H,1H3,(H,8,9,10)
InChIKey
AVEADJJUOBFQIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
95.52
TPSA
106.69

LogP / Solubility

WLOGP
2.71
MLOGP
2.41
XLogP3
2.71
Consensus LogP
2.61
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

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

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