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CAS 88224-00-4 H-PHE-OBZL P-TOSYLATE molecular structure lightbox
CAS RN: 88224-00-4

H-PHE-OBZL P-TOSYLATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250107 25g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS88224-00-4
  • Purity/Analytical Methods: >99.0%
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88224-00-4 / 4-methylbenzenesulfonate;[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]azanium

Standard CAS: 88224-00-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
88224-00-4
Multi CAS
Yes
Molecular Formula
C19H23NO5S
Molecular Weight
377.500000
Exact Mass
377.129694
InChI
InChI=1S/C12H15NO2.C7H8O3S/c1-2-8-15-12(14)11(13)9-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h2-7,11H,1,8-9,13H2;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
InChIKey
PKXPRZFLCJFMHN-MERQFXBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
97.12
TPSA
111.14

LogP / Solubility

WLOGP
1.47
MLOGP
1.31
XLogP3
1.47
Consensus LogP
1.42
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.98

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
3

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