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19326-29-5

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Basic Information
CAS No.: 19326-29-5
Name: (1S)-2-oxobornane-10-sulphonic acid, compound with 7-[2-(diethylamino)ethyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1)
Molecular Structure:
Molecular Structure of 19326-29-5 ((1S)-2-oxobornane-10-sulphonic acid, compound with 7-[2-(diethylamino)ethyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1))
Formula: C23H37N5O6S
Molecular Weight: 511.64
Synonyms: (1S)-2-Oxobornane-10-sulphonic acid, compound with 7-(2-(diethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1);Camphosulfonate de diethylaminoethyltheophylline [French];Theophylline, 7-(2-(diethylamino)ethyl)-, 2-oxobornanesulfonate (salt) (1:1);Bicyclo(2.2.1)heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-, compd. with 7-(2-(diethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1);7-(2-Diethylaminoethyl)-1,3-dimethyl-purine-2,6-dione; [(1S,4R)-7,7-dimethyl-2-oxo-norbornan-1-yl]methanesulfonic acid;
EINECS: 242-962-6
Melting Point: 174°
Boiling Point: 710.5 °C at 760 mmHg
Flash Point: 383.5 °C
PSA: 144.88000
LogP: 2.12590
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Specification

The Etamiphylline camsylate, with the CAS registry number 19326-29-5, is also known as Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7, 7-dimethyl-2-oxo-, (1S, 4R)-, compd. with 7-2-(diethylamino)ethyl-3, 7-dihydro-1, 3-dimethyl-1H-purine-2, 6-dione (1:1). Its EINECS registry number is 242-962-6. This chemical's molecular formula is C23H37N5O6S and molecular weight is 511.64. What's more, its IUPAC name is 7-[2-(Diethylamino)ethyl]-1, 3-dimethylpurine-2, 6-dione; [(1R, 4S)-7, 7-dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl]methanesulfonic acid. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Etamiphylline camsylate are: (1)ACD/LogP: 0.51; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 11; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 141.5 Å2; (7)Flash Point: 383.5 °C; (8)Enthalpy of Vaporization: 109.09 kJ/mol; (9)Boiling Point: 710.5 °C at 760 mmHg; (10)Vapour Pressure: 3.47E-21 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C.CCN(CC)CCn2cnc1N(C)C(=O)N(C)C(=O)c12
(2) InChI: InChI=1/C13H21N5O2.C10H16O4S/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h9H,5-8H2,1-4H3;7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.1/s1
(3) InChIKey: KVZYKZBYZVKXNI-STOWLHSFBG

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 604mg/kg (604mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

CARDIAC: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION		 Therapie. Vol. 4, Pg. 28, 1949.