CAS No.5634-34-4,AMBUPHYLLINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5634-34-4
Name:	AMBUPHYLLINE

Formula:	C₁₁H₁₉N₅O₃
Molecular Weight:	269.30
Synonyms:	Butaphyllamine;Theophylline, compd. with 2-amino-2-methyl-1-propanol (1:1);Nethaphyl;1H-Purine-2,6-dione,3,7-dihydro-1,3- dimethyl-,compounds,compd. with 2-amino-2-methyl-1-propanol (1:1);Theophylline compound with 2-amino-2-methyl-1-propanol (1:1);Theophylline aminoisobutanol;1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, compd. with 2-amino-2-methyl-1-propanol (1:1);Buthoid;
EINECS:	227-077-5
Melting Point:	254-256°
Boiling Point:	454.1 °C at 760 mmHg
Flash Point:	228.4 °C
PSA:	118.93000
LogP:	-0.62340

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Specification

The CAS register number of 1-Propanol, 2-amino-2-methyl-, compd. with theophylline (1:1) is 5634-34-4. It also can be called as Butaphyllamine and the IUPAC name about this chemical is 2-amino-2-methylpropan-1-ol; 1,3-dimethyl-7H-purine-2,6-dione. The molecular formula about this chemical is C₁₁H₁₉N₅O₃ and the molecular weight is 269.30.

Physical properties about 1-Propanol, 2-amino-2-methyl-, compd. with theophylline (1:1) are: (1)ACD/LogP: -0.18; (2)ACD/LogD (pH 5.5): -0.18; (3)ACD/LogD (pH 7.4): -0.2; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.11; (7)ACD/KOC (pH 7.4): 18.01; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)Polar Surface Area: 58.44 Å²; (11)Flash Point: 228.4 °C; (12)Enthalpy of Vaporization: 71.36 kJ/mol; (13)Boiling Point: 454.1 °C at 760 mmHg; (14)Vapour Pressure: 1.96E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1ncnc1C(=O)N2C)C.OCC(N)(C)C
(2)InChI: InChI=1/C7H8N4O2.C4H11NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-4(2,5)3-6/h3H,1-2H3(H,8,9);6H,3,5H2,1-2H3
(3)InChIKey: SEIRRUDMPNNSCY-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C7H8N4O2.C4H11NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-4(2,5)3-6/h3H,1-2H3,(H,8,9);6H,3,5H2,1-2H3
(5)Std. InChIKey: SEIRRUDMPNNSCY-UHFFFAOYSA-N

The toxicity data are as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	600mg/kg (600mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Laboratory and Clinical Medicine. Vol. 31, Pg. 1337, 1946.
rabbit	LD50	intravenous	163mg/kg (163mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Laboratory and Clinical Medicine. Vol. 31, Pg. 1337, 1946.