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CAS 127770-45-0 5-(and-6)-carboxy-2`,7`-dichlorofluorescein diacetate molecular structure lightbox
CAS RN: 127770-45-0

5-(and-6)-carboxy-2`,7`-dichlorofluorescein diacetate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250807 100mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS127770-45-0
  • Purity/Analytical Methods: >99.0%
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127770-45-0 / 3',6'-diacetyloxy-2',7'-dichloro-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;3',6'-diacetyloxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

Standard CAS: 127770-45-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
127770-45-0
Multi CAS
No
Molecular Formula
C50H28Cl4O18
Molecular Weight
1058.500000
Exact Mass
1058.000025
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.CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=C(C=CC(=C5)C(=O)O)C(=O)O4)Cl)OC(=O)C)Cl
InChI
InChI=1S/2C25H14Cl2O9/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;1-10(28)33-21-8-19-15(6-17(21)26)25(14-5-12(23(30)31)3-4-13(14)24(32)36-25)16-7-18(27)22(34-11(2)29)9-20(16)35-19/h2*3-9H,1-2H3,(H,30,31)
InChIKey
LZMPJBOMBCYYMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
36
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
2
Molar refractivity
248.59
TPSA
250.86

LogP / Solubility

WLOGP
10.22
MLOGP
9.1
XLogP3
10.22
Consensus LogP
9.85
Log S (ESOL)
-12.82
Class (ESOL)
Insoluble
Log S (Ali)
-15.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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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