1.0 2010-04-08 22:06:07 UTC 2025-11-18 22:55:28 UTC FDB004191 1-(3-Aminopropyl)-pyrrolinium 1-(3-aminopropyl)-pyrrolinium is a member of the class of compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 1-(3-aminopropyl)-pyrrolinium is soluble (in water) and a very strong basic compound (based on its pKa). 1-(3-aminopropyl)-pyrrolinium can be found in barley, common wheat, corn, and oat, which makes 1-(3-aminopropyl)-pyrrolinium a potential biomarker for the consumption of these food products. 1,3-AMINO-PROPYL-PYRROLINIUM C7H14N2 126.1995 126.115698458 octahydropyrrolo[1,2-a]pyrimidine octahydropyrrolo[1,2-a]pyrimidine C1CC2NCCCN2C1 InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2 IHGJZNUBLMAEGL-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Pyrrolopyrimidines Organic compounds Organoheterocyclic compounds Pyrrolopyrimidines Aliphatic heteropolycyclic compounds Aminals Azacyclic compounds Dialkylamines Diazinanes Hydrocarbon derivatives N-alkylpyrrolidines Organopnictogen compounds 1,3-diazinane Aliphatic heteropolycyclic compound Aminal Amine Azacycle Hydrocarbon derivative N-alkylpyrrolidine Organic nitrogen compound Organonitrogen compound Organopnictogen compound Pyrrolidine Pyrrolopyrimidine Secondary aliphatic amine Secondary amine azabicycloalkane logp -0.06 ALOGPS logs 0.52 ALOGPS solubility 4.18e+02 g/l ALOGPS logp 0.22 ChemAxon pka_strongest_basic 8.69 ChemAxon iupac octahydropyrrolo[1,2-a]pyrimidine ChemAxon average_mass 126.1995 ChemAxon mono_mass 126.115698458 ChemAxon smiles C1CC2NCCCN2C1 ChemAxon formula C7H14N2 ChemAxon inchi InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2 ChemAxon inchikey IHGJZNUBLMAEGL-UHFFFAOYSA-N ChemAxon polar_surface_area 15.27 ChemAxon refractivity 38 ChemAxon polarizability 15.03 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 106269 Specdb::MsMs 106270 Specdb::MsMs 106271 Specdb::MsMs 172956 Specdb::MsMs 172957 Specdb::MsMs 172958 Specdb::MsMs 3600113 Specdb::MsMs 3600114 Specdb::MsMs 3600115 Specdb::MsMs 3601121 Specdb::MsMs 3601122 Specdb::MsMs 3601123 Barley Type 1 specific Hordeum vulgare 4513 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Oat Type 1 specific Avena sativa 4498