Acefylline

Catalog Number	ACM652379-1
CAS Number	652-37-9
Structure
Synonyms	7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-;Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-;Theophyllin-7-ylacetic acid;Caffeine Carboxylic Acid
IUPAC Name	2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)acetic acid
Molecular Weight	238.2
Molecular Formula	C9H10N4O4
Canonical SMILES	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O
InChI	HCYFGRCYSCXKNQ-UHFFFAOYSA-N
InChI Key	InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
Boiling Point	475.5±37.0 °C
Melting Point	270-272 °C
Purity	98%+
Density	1.69±0.1g/ml
Complexity	385
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	238.07020481
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Monoisotopic Mass	238.07020481
PhysicalState	Solid
Rotatable Bond Count	2
Topological Polar Surface Area	95.7 Ų

Custom Q&A

What is the name of the product referred to in the information?

Acefylline piperazinate

What are some synonyms for Acefylline piperazinate?

1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purine-7-aceticacicompd.wit; Acefylline piperazinesalt; Dynaphylline; Theophyllineethanoateofpiperazine

What is the CAS number for Acefylline piperazinate?

18833-13-1

What is the chemical formula (MF) for Acefylline piperazinate?

C13H20N6O4

What is the molecular weight (MW) of Acefylline piperazinate?

324.34

What is the EINECS number for Acefylline piperazinate?

242-614-3

How is Acefylline piperazinate categorized chemically?

It is a purine derivative.

What are some potential uses of Acefylline piperazinate?

It is used as a bronchodilator.

Is Acefylline piperazinate considered a salt of theophylline?

Yes, it is also known as theophyllineethanoate of piperazine.

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