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Product No: AS2023

BYK204165, 98.66%

Name: BYK204165
Brand: Chempure

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CAS Number

1104546-89-5

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IUPAC name	(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione
canonical smiles	CN1C=CC=C1C=C2C3=CC=CC=C3C(=O)NC2=O
inchi	InChI=1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-
inchi key	BTYSIDSTHDDAJW-LCYFTJDESA-N
molecular formula	C15H12N2O2
synonyms	BYK204165 1104546-89-5 BYK 204165 4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione

Computed Properties

Molecular Weight:	252.27 g/mol
XLogP3:	1.6
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	1
Exact Mass:	252.089877630 g/mol
Monoisotopic Mass:	252.089877630 g/mol
Topological Polar Surface Area:	51.1 Å²
Heavy Atom Count:	19
Formal Charge:	0
Complexity:	430
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

4-(4-chlorobenzyl)phthalazin-1(2H)-one

1-Benzyl-1H-indazol-3-ol

3-benzyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione

Arborine

4-Benzyl-1(2H)-phthalazinone

4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione

4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione

3-Hydroxy-5-methyl-1-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione

Verruculotoxin

3-Benzyl-7-ethyl-3,7-dihydro-purine-2,6-dione

6-Chlorobenzo[a]phenoxazin-5-one

(Z)-3-((1H-pyrrol-2-yl)methylene)indolin-2-one

(3Z)-4-methyl-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one

4-(pyridin-2-ylmethyl)phthalazin-1(2H)-one

hazard signal	Warning
hazard classes and categories	Skin Sens. 1 (100%)
precautionary statement codes	P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
hazard statements	H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

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Certificate of Analysis

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione
canonical smiles	CN1C=CC=C1C=C2C3=CC=CC=C3C(=O)NC2=O
inchi	InChI=1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-
inchi key	BTYSIDSTHDDAJW-LCYFTJDESA-N
molecular formula	C15H12N2O2
synonyms	BYK204165 1104546-89-5 BYK 204165 4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione (4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione

Computed Properties

Molecular Weight:	252.27 g/mol
XLogP3:	1.6
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	1
Exact Mass:	252.089877630 g/mol
Monoisotopic Mass:	252.089877630 g/mol
Topological Polar Surface Area:	51.1 Å²
Heavy Atom Count:	19
Formal Charge:	0
Complexity:	430
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

4-(4-chlorobenzyl)phthalazin-1(2H)-one

1-Benzyl-1H-indazol-3-ol

3-benzyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione

Arborine

4-Benzyl-1(2H)-phthalazinone

4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione

4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione

3-Hydroxy-5-methyl-1-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione

Verruculotoxin

3-Benzyl-7-ethyl-3,7-dihydro-purine-2,6-dione

6-Chlorobenzo[a]phenoxazin-5-one

(Z)-3-((1H-pyrrol-2-yl)methylene)indolin-2-one

(3Z)-4-methyl-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one

4-(pyridin-2-ylmethyl)phthalazin-1(2H)-one

hazard signal	Warning
hazard classes and categories	Skin Sens. 1 (100%)
precautionary statement codes	P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
hazard statements	H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Product No: AS2023

BYK204165, 98.66%

Product No: AS2023

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AS2023

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?