CAS RN: 134-01-0
PEONIDIN CHLORIDE
Product Availability
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6 package records5 with current stock2 grade groups
- Product code: starshine_CAS134-01-0
- Purity/Analytical Methods: >99.0%
134-01-0 / 2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol chloride
Basic Information
CAS
134-01-0
Multi CAS
No
Molecular Formula
C16H13ClO6
Molecular Weight
336.720000
Exact Mass
336.040066
SMILES
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-]
InChI
InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H
InChIKey
OGBSHLKSHNAPEW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
4
Molar refractivity
79.27
TPSA
101.45
LogP / Solubility
WLOGP
0.22
MLOGP
0.21
XLogP3
0.22
Consensus LogP
0.22
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-4.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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- CAS RN: 134-04-3
- Product Code: starshine_CAS134-04-3
- Purity/Analytical method: >99.0%
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