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

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 Number	2303-01-7
PubChem CID	73030
IUPAC Name	4-[3-(4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol
Molecular Formula	C21H18O5S
Molecular Weight	382.4
XLogP	3.7
Topological Polar Surface Area	92.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	27
Formal Charge	0
Complexity	615

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

CAS: 2303-01-7

CID: 73030

Formula: C21H18O5S

MW: 382.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	382.4
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	382.08749484
Monoisotopic Mass	382.08749484
Topological Polar Surface Area	92.2 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	615
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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