CAS RN: 134-04-3
PELARGONIDIN CHLORIDE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS134-04-3
- Purity/Analytical Methods: >99.0%
134-04-3 / 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol chloride
Basic Information
CAS
134-04-3
Multi CAS
No
Molecular Formula
C15H11ClO5
Molecular Weight
306.700000
Exact Mass
306.029501
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-]
InChI
InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H
InChIKey
YPVZJXMTXCOTJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
72.72
TPSA
92.22
LogP / Solubility
WLOGP
0.21
MLOGP
0.2
XLogP3
0.21
Consensus LogP
0.21
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-4.44
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 2 of 2 companies. For more detailed information, please visit ECHA C&L website.
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- CAS RN: 134-30-5
- Product Code: starshine_CAS134-30-5
- Purity/Analytical method: >99.0%
