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13445-63-1
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Basic Information
CAS No.: 13445-63-1
Name: Itramin
Molecular Structure:
Molecular Structure of 13445-63-1 (Itramin)
Formula: C9H14N2O6S
Molecular Weight: 278.2823
Synonyms: Itramin tosylate;Itramini tosylas;2-Aminoethanol nitrate mono(4-methylbenzenesulfonate) ester;Ethanol,2-amino-,esters,nitrate (ester),mono(4-methylbenzenesulfonate) (salt);2-Aminoethanol nitrate (ester) p-toluenesulfonate;Nilatil;Itramin tosylate [BAN];2-Aminoethylnitrate-p-toluenesulfonate;2-aminoethyl nitrate; 4-methylbenzenesulfonic acid;Tostram;Itramina tosilato [DCIT];Tosilato de itramina [INN-Spanish];Ethanol, 2-amino-, nitrate (ester), mono(4-methylbenzenesulfonate) (salt) (9CI);Tostramin;Ethanol, 2-amino-, nitrate (ester), mono-p-toluenesulfonate;ITRAMINE TOSYLATE;Tosilate ditramine [INN-French];Itramini tosilas [INN-Latin];Cardisan;
Melting Point: 132-133°
Boiling Point: 469.6 °C at 760 mmHg
Flash Point: 237.8 °C
PSA: 143.82000
LogP: 2.69940
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Specification

The CAS registry number of Ethanol, 2-amino-, nitrate, p-toluenesulfonate is 13445-63-1. This chemical is also named as 2-Aminoethyl nitrate 4-methylbenzenesulfonate (1:1). In addition, its molecular formula is C9H14N2O6S and molecular weight is 278.2823. Its IUPAC name is called 2-aminoethyl nitrate; 4-methylbenzenesulfonic acid. This chemical's classification codes are Drug; Therapeutic agent.

Physical properties about Ethanol, 2-amino-, nitrate, p-toluenesulfonate are: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.57; (4)ACD/LogD (pH 7.4): -2.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Flash Point: 237.8 °C; (13)Enthalpy of Vaporization: 77.12 kJ/mol; (14)Boiling Point: 469.6 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1ccc(cc1)C.[O-][N+](=O)OCCN
(2)InChI: InChI=1/C7H8O3S.C2H6N2O3/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-7-4(5)6/h2-5H,1H3,(H,8,9,10);1-3H2
(3)InChIKey: HPPBBWMYZVALRK-UHFFFAOYAQ