1-(4'-Carboxybutyl)-3,7-dimethylxanthine, min.97% (HPLC)

Name: 1-(4'-Carboxybutyl)-3,7-dimethylxanthine
Brand: Chempure

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CAS Number

38975-44-9

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About this item

IUPAC name	5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid
inchi	InChI=1S/C12H16N4O4/c1-14-7-13-10-9(14)11(19)16(12(20)15(10)2)6-4-3-5-8(17)18/h7H,3-6H2,1-2H3,(H,17,18)
inchi key	JDMFPLGXRUJOTC-UHFFFAOYSA-N
molecular formula	C12H16N4O4
synonyms	38975-44-9 1-(4'-Carboxybutyl)-3,7-dimethylxanthine CB-Dmx 1-(4-carboxybutyl)-3,7-dimethylxanthine 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid

Computed Properties

Molecular Weight:	280.28 g/mol
XLogP3:	0.1
Hydrogen Bond Donor Count:	1
Hydrogen Bond Acceptor Count:	5
Rotatable Bond Count:	5
Exact Mass:	280.11715500 Da
Monoisotopic Mass:	280.11715500 Da
Topological Polar Surface Area:	95.7 Å²
Heavy Atom Count:	20
Formal Charge:	0
Complexity:	428
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

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%)
precautionary statement codes	P264, P270, P301+P317, P330, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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Product No: DT8134

1-(4'-Carboxybutyl)-3,7-dimethylxanthine, min.97% (HPLC)

Product No: DT8134

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