Itramin tosylateProduct ingredient for Aminoethyl nitrate
- Name
- Itramin tosylate
- Drug Entry
- Aminoethyl nitrate
- Accession Number
- DBSALT002523
- Structure
Structure for Itramin tosylate (DBSALT002523)
- Synonyms
- 2-aminoethanol nitrate mono-p-toluenesulphonate / 2-nitratoethylaminotoluene-p-sulphonate / Itramin tosilate
- UNII
- W9H0R50KY0
- CAS Number
- 13445-63-1
- Weight
- Average: 278.28
Monoisotopic: 278.057257353 - Chemical Formula
- C9H14N2O6S
- InChI Key
- HPPBBWMYZVALRK-UHFFFAOYSA-N
- InChI
- InChI=1S/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
- IUPAC Name
- 2-aminoethyl nitrate; 4-methylbenzene-1-sulfonic acid
- SMILES
- NCCO[N+]([O-])=O.CC1=CC=C(C=C1)S(O)(=O)=O
- External Links
- ChemSpider
- 24219
- ChEMBL
- CHEMBL2106780
- Predicted Properties
Property Value Source Water Solubility 2.3 mg/mL ALOGPS logP -0.88 ALOGPS logP 1.67 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) -2.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 41.72 m3·mol-1 Chemaxon Polarizability 16.4 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon