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CAS 69416-61-1 D-(-)-A-4-HYDROXYPHENYLGLYCINE DANE SALT METHYL POTASSIUM molecular structure lightbox
CAS RN: 69416-61-1

D-(-)-A-4-HYDROXYPHENYLGLYCINE DANE SALT METHYL POTASSIUM

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251028 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS69416-61-1
  • Purity/Analytical Methods: >99.0%
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69416-61-1 / potassium 2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate

Standard CAS: 69416-61-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69416-61-1
Multi CAS
Yes
Molecular Formula
C13H14KNO5
Molecular Weight
303.350000
Exact Mass
303.050904
InChI
InChI=1S/C13H15NO5.K/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9;/h3-7,12,14-15H,1-2H3,(H,17,18);/q;+1/p-1/b8-7+;
InChIKey
HFDVONAPNRXRSV-USRGLUTNSA-M

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
64.76
TPSA
98.69

LogP / Solubility

WLOGP
-3.15
MLOGP
-2.76
XLogP3
-3.15
Consensus LogP
-3.02
Log S (ESOL)
0.37
Class (ESOL)
Highly soluble
Log S (Ali)
0.22
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.38
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-6.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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