2.0 2012-05-31 14:02:10 -0600 2015-06-03 15:54:37 -0600 ECMDB04013 M2MDB000558 1-Amino-2-propanol 1-amino-2-propanol is a member of the chemical class known as Secondary Alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Isopropanolamine is a hydramine compound with organic amine and hydroxyl. It is a general expression of Monoisopropanolamine(MIPA), Diisopropanolamine(DIPA), Triisopropanolamine(TIPA). It can be prepared by the addition of aqueous ammonia to propylene oxide. (WikiPedia) (R)-1-aminopropan-2-ol 1-Amino-2-Hydroxypropanamine 1-amino-2-propanol 1-Aminopropan-2-ol 2-Hydroxypropylamine 2-Propanol 3-Amino-2-propanol Aminopropanol D-1-Amino-2-propanol D-1-Aminopropan-2-ol DL-1-amino-2-propanol Mipa Mono-iso-propanolamine Monoisopropanolamine Threamine C3H9NO 75.1097 75.068413915 1-aminopropan-2-ol 1-amino-2-propanol 78-96-6 CC(O)CN InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3 HXKKHQJGJAFBHI-UHFFFAOYSA-N Solid Cytosol logp -1.03 ALOGPS logs 1.00 ALOGPS solubility 7.46e+02 g/l ALOGPS melting_point 1.4 logp -0.9 ChemAxon pka_strongest_acidic 15.3 ChemAxon pka_strongest_basic 9.6 ChemAxon iupac 1-aminopropan-2-ol ChemAxon average_mass 75.1097 ChemAxon mono_mass 75.068413915 ChemAxon smiles CC(O)CN ChemAxon formula C3H9NO ChemAxon inchi InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3 ChemAxon inchikey HXKKHQJGJAFBHI-UHFFFAOYSA-N ChemAxon polar_surface_area 46.25 ChemAxon refractivity 20.63 ChemAxon polarizability 8.45 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Collection of Reactions without pathways PW001891 Metabolic Specdb::CMs 17274 Specdb::CMs 26833 Specdb::CMs 27924 Specdb::CMs 39824 Specdb::CMs 100008 Specdb::CMs 100009 Specdb::CMs 150244 Specdb::NmrOneD 95538 Specdb::NmrOneD 95539 Specdb::NmrOneD 95540 Specdb::NmrOneD 95541 Specdb::NmrOneD 95542 Specdb::NmrOneD 95543 Specdb::NmrOneD 95544 Specdb::NmrOneD 95545 Specdb::NmrOneD 95546 Specdb::NmrOneD 95547 Specdb::NmrOneD 95548 Specdb::NmrOneD 95549 Specdb::NmrOneD 95550 Specdb::NmrOneD 95551 Specdb::NmrOneD 95552 Specdb::NmrOneD 95553 Specdb::NmrOneD 95554 Specdb::NmrOneD 95555 Specdb::NmrOneD 95556 Specdb::NmrOneD 95557 Specdb::MsMs 27362 Specdb::MsMs 27363 Specdb::MsMs 27364 Specdb::MsMs 33920 Specdb::MsMs 33921 Specdb::MsMs 33922 Specdb::MsMs 2793149 Specdb::MsMs 2793150 Specdb::MsMs 2793151 Specdb::MsMs 2916599 Specdb::MsMs 2916600 Specdb::MsMs 2916601 HMDB12136 4 3 C05771 1-AMINO-PROPAN-2-OL Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. 21097882 Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. 22080510 Winder, C. L., Dunn, W. B., Schuler, S., Broadhurst, D., Jarvis, R., Stephens, G. M., Goodacre, R. (2008). "Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites." Anal Chem 80:2939-2948. 18331064 Peru KM, Headley JV, Doucette WJ: Determination of alkanolamines in cattails (Typha latifolia) utilizing electrospray ionization with selected reaction monitoring and ion-exchange chromatography. Rapid Commun Mass Spectrom. 2004;18(14):1629-34. 15282789 Hervin RL, Lucas JB: Occupational health case report. No. 8. Monoisopropanolamine. J Occup Med. 1974 May;16(5):355-7. 4274990 Saghir SA, Frantz SW, Spence MW, Nolan RJ, Lowe ER, Rick DL, Bartels MJ: Pharmacokinetics and bioavailability of diisopropanolamine (DIPA) in rats following intravenous or dermal application. Food Chem Toxicol. 2007 Oct;45(10):2047-56. Epub 2007 May 18. 17583405 Glycerol dehydrogenase P0A9S5 GLDA_ECOLI gldA http://ecmdb.ca/proteins/P0A9S5.xml Aminoacetone + Hydrogen ion + NADH <> 1-Amino-2-propanol + NAD AMINOPROPDEHYDROG-RXN 1-Amino-2-propanol + NAD < Hydrogen ion + Aminoacetone + NADH AMINOPROPDEHYDROG-RXN 1-Amino-2-propanol + NAD + 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene < NADH + Hydrogen ion + Aminoacetone PW_R005365