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CAS 1429-30-7 PETUNIDIN CHLORIDE molecular structure lightbox
CAS RN: 1429-30-7

PETUNIDIN CHLORIDE

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251113 10mg In stock Shanghai Inquiry
Batchno.20250812 1mg In stock Shanghai Inquiry
Batchno.20250419 25mg In stock Shanghai Inquiry
Batchno.20250721 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1429-30-7
  • Purity/Analytical Methods: >99.0%
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1429-30-7 / 2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol chloride

Standard CAS: 1429-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1429-30-7
Multi CAS
No
Molecular Formula
C16H13ClO7
Molecular Weight
352.720000
Exact Mass
352.034980
SMILES
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]
InChI
InChI=1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H
InChIKey
QULMBDNPZCFSPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
5
Molar refractivity
80.93
TPSA
121.68

LogP / Solubility

WLOGP
-0.08
MLOGP
-0.05
XLogP3
-0.08
Consensus LogP
-0.07
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
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)
-4.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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