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M-Cresol Purple Indicator

CAT: 1278-00889 00005Size: 5 gDry Ice: NoHazardous: No
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CAT#:1278-00889 00005Size:5 g
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CAS Number
2303-01-7
HS Code
29349990
Packaging Group
GB

Chemical Information

m-Cresol Purple

M0002 is an orally-active selective vasopressin antagonist that inhibits water re-absorption from the kidneys. It is a vasopressin 2 antagonist and represents a new class of compounds – aquaretics – that produce profound diuresis without loss of electrolytes. It will be of major benefit to those patients not responding satisfactorily to diuretics alone.

CAS Number2303-01-7
PubChem CID73030
IUPAC Name4-[3-(4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol
Molecular FormulaC21H18O5S
Molecular Weight382.4
XLogP3.7
Topological Polar Surface Area92.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity615
SMILES
CC1=C(C=CC(=C1)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C=C4)O)C
InChI
InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3
InChIKey
OLQIKGSZDTXODA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of m-Cresol Purple
CAS: 2303-01-7
CID: 73030
Formula: C21H18O5S
MW: 382.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.4
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass382.08749484
Monoisotopic Mass382.08749484
Topological Polar Surface Area92.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity615
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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