CAS 5438-71-1 MFCD00055595-Theophylline-8-butyric acid TAO{mole}

Theophylline-8-butyric acid

CAS 5438-71-1 MFCD00055595

化学结构图

SMILES: Cn1c(=O)c2[nH]c(CCCC(=O)O)nc2n(C)c1=O

化学属性

Mol. Formula	C11H14N4O4
Mol. Weight	266.29

别名和识别编码

Chemical Name	1H-Purine-8-butanoic acid, 2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo- (9CI)
Synonym	8-(3-Carboxypropyl)-1,3-dimethylxanthine 1H-Purine-8-butanoic acid, 2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo- 8-(3-Carboxypropyl)theophylline
MDL Number	MFCD00055595
InChIKey	NGBYKZGOXFIONW-UHFFFAOYSA-N
Wiswesser Line Notation	T56 BM DN FNVNVJ C3VQ F1 H1
CAS Number	5438-71-1
PubChem Substance ID	95036
InChI	InChI=1S/C11H14N4O4/c1-14-9-8(10(18)15(2)11(14)19)12-6(13-9)4-3-5-7(16)17/h3-5H2,1-2H3,(H,12,13)(H,16,17)

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安全信息

WGK Germany3

RTECSXH5060000

Personal Protective Equipment Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 180 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems
   Laboratory, NIOSH Exchange Chemicals.  (Aberdeen Proving Ground, MD 21010)
   Volume(issue)/page/year: NX#04358