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CAS 142975-81-3 5′-carboxyl-2′,7′-dichlorodihydrofluorescein molecular structure lightbox
CAS RN: 142975-81-3

5′-carboxyl-2′,7′-dichlorodihydrofluorescein

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250125 250mg / 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS142975-81-3
  • Purity/Analytical Methods: >99.0%
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142975-81-3 / 2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

Standard CAS: 142975-81-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
142975-81-3
Multi CAS
No
Molecular Formula
C21H10Cl2O7
Molecular Weight
445.200000
Exact Mass
443.980358
SMILES
C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=CC(=C(C=C4OC5=CC(=C(C=C35)Cl)O)O)Cl
InChI
InChI=1S/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-2-1-8(19(26)27)3-9(10)20(28)30-21/h1-7,24-25H,(H,26,27)
InChIKey
JGZVUTYDEVUNMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
105.01
TPSA
113.29

LogP / Solubility

WLOGP
4.67
MLOGP
4.14
XLogP3
4.2
Consensus LogP
4.34
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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