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O-Cresolphthalein Complexone

CAT: 1410-M24105-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M24105-04Size:50 mg
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Description
O-Cresolphthalein Complexone is a metal complexing indicator and an acid-base indicator.
CAS Number
2411-89-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
636.6
Molecular Formula
C32H32N2O12
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

o-Cresolphthalein complexone

RN given refers to parent cpd

CAS Number2411-89-4
PubChem CID75485
IUPAC Name2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
Molecular FormulaC32H32N2O12
Molecular Weight636.6
XLogP-2
Topological Polar Surface Area222
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Heavy Atom Count46
Formal Charge0
Complexity1050
SMILES
CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C32H32N2O12/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
IYZPEGVSBUNMBE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of o-Cresolphthalein complexone
CAS: 2411-89-4
CID: 75485
Formula: C32H32N2O12
MW: 636.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight636.6
XLogP3-2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Exact Mass636.19552446
Monoisotopic Mass636.19552446
Topological Polar Surface Area222 Ų
Heavy Atom Count46
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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