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CAS 554-35-8 LINAMARIN molecular structure lightbox
CAS RN: 554-35-8

LINAMARIN

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4 package records2 with current stock2 grade groups
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Batchno.20251003 1mg Out of stock Inquiry
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  • Product code: starshine_CAS554-35-8
  • Purity/Analytical Methods: >99.0%
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554-35-8 / 2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanenitrile

Standard CAS: 554-35-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
554-35-8
Multi CAS
Yes
Molecular Formula
C10H17NO6
Molecular Weight
247.240000
Exact Mass
247.105587
InChI
InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
InChIKey
QLTCHMYAEJEXBT-ZEBDFXRSSA-N

Physical Properties

Melting Point
142-143 °C 143 - 144 °C
Physical Description
Solid; [Merck Index] Solid
Appearance
NEEDLES
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.9
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
4
Molar refractivity
54.54
TPSA
123.17

LogP / Solubility

WLOGP
-1.89
MLOGP
-1.66
XLogP3
-1.8
Consensus LogP
-1.78
Log S (ESOL)
0.02
Class (ESOL)
Highly soluble
Log S (Ali)
-0.22
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.05
Class (SILICOS-IT)
Very 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)
-5.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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