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CAS 144489-09-8 5-Carboxy-DCF DA molecular structure lightbox
CAS RN: 144489-09-8

5-Carboxy-DCF DA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260427 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS144489-09-8
  • Purity/Analytical Methods: >99.0%
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144489-09-8 / 3',6'-diacetyloxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

Standard CAS: 144489-09-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144489-09-8
Multi CAS
No
Molecular Formula
C25H14Cl2O9
Molecular Weight
529.300000
Exact Mass
528.001487
SMILES
CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=C(C=C(C=C5)C(=O)O)C(=O)O4)Cl)OC(=O)C)Cl
InChI
InChI=1S/C25H14Cl2O9/c1-10(28)33-21-8-19-15(6-17(21)26)25(14-4-3-12(23(30)31)5-13(14)24(32)36-25)16-7-18(27)22(34-11(2)29)9-20(16)35-19/h3-9H,1-2H3,(H,30,31)
InChIKey
AJIVVDSJIOOZOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
1
Molar refractivity
124.29
TPSA
125.43

LogP / Solubility

WLOGP
5.11
MLOGP
4.54
XLogP3
4.4
Consensus LogP
4.68
Log S (ESOL)
-6.51
Class (ESOL)
Insoluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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