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CAS 113694-64-7 FURA 2 PENTAPOTASSIUM SALT molecular structure lightbox
CAS RN: 113694-64-7

FURA 2 PENTAPOTASSIUM SALT

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  • Product code: starshine_CAS113694-64-7
  • Purity/Analytical Methods: >99.0%
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113694-64-7 / pentapotassium;2-[6-[bis(carboxylatomethyl)amino]-5-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate

Fura-2 (pentapotassium) | pentapotassium;2-[6-[bis(carboxylatomethyl)amino]-5-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate | FURA-2 Pentapotassium Salt

Standard CAS: 113694-64-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113694-64-7
Multi CAS
Yes
Molecular Formula
C29H22K5N3O14
Molecular Weight
832.000000
Exact Mass
830.928710
SMILES
CC1=CC(=C(C=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+]
InChI
InChI=1S/C29H27N3O14.5K/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40;;;;;/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;;/q;5*+1/p-5
InChIKey
HQKWBBCTCLUGSX-UHFFFAOYSA-I
Synonyms
Fura-2 (pentapotassium) pentapotassium;2-[6-[bis(carboxylatomethyl)amino]-5-[2-[2-[bis(carboxylatomethyl)amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate FURA-2 Pentapotassium Salt HY-D0110A CS-0132788

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
20
Fraction Csp3
0.24
Rotatable bonds
17
H-bond acceptors
17
Molar refractivity
142.66
TPSA
264.76

LogP / Solubility

WLOGP
-19.15
MLOGP
-16.78
XLogP3
-19.15
Consensus LogP
-18.36
Log S (ESOL)
7.9
Class (ESOL)
Highly soluble
Log S (Ali)
7.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
8.79
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-21.39

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
4.5

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