1.0 2010-04-08 22:12:59 UTC 2019-11-26 03:14:34 UTC FDB017266 (R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one Constituent of Coix lachryma-jobi (Job's tears), wheat and sweet corn (Zea mays). (R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one is found in many foods, some of which are coffee and coffee products, cereals and cereal products, fats and oils, and alcoholic beverages. (R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-Hydroxy-7-methoxy-1,4-benzoxazin-3-one 2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3-one 2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2H-1,4-Benzoxazin-3(4H)-one, 2-hydroxy-7-methoxy- HMBOA C9H9NO4 195.1721 195.053157781 2-hydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 2-hydroxy-7-methoxy-2,4-dihydro-1,4-benzoxazin-3-one 17359-53-4 COC1=CC2=C(NC(=O)C(O)O2)C=C1 InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11) NDEPTLCFICMYLH-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Benzoxazinones Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Azacyclic compounds Benzomorpholines Carbonyl compounds Hemiacetals Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Secondary carboxylic acid amides Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Benzomorpholine Benzoxazinone Carbonyl group Carboxamide group Carboxylic acid derivative Ether Hemiacetal Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxazinane Secondary carboxylic acid amide a small molecule logp 0.42 ALOGPS logs -0.99 ALOGPS solubility 1.99e+01 g/l ALOGPS melting_point Mp 198-199.5° logp 0.31 ChemAxon pka_strongest_acidic 10.06 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 2-hydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one ChemAxon average_mass 195.1721 ChemAxon mono_mass 195.053157781 ChemAxon smiles COC1=CC2=C(NC(=O)C(O)O2)C=C1 ChemAxon formula C9H9NO4 ChemAxon inchi InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11) ChemAxon inchikey NDEPTLCFICMYLH-UHFFFAOYSA-N ChemAxon polar_surface_area 67.79 ChemAxon refractivity 48.49 ChemAxon polarizability 18.39 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7802 Specdb::MsIr 7803 Specdb::MsIr 7804 Specdb::CMs 18772 Specdb::CMs 45656 Specdb::CMs 135406 Specdb::CMs 143140 Specdb::NmrOneD 24762 Specdb::NmrOneD 24763 Specdb::NmrOneD 24764 Specdb::NmrOneD 24765 Specdb::NmrOneD 24766 Specdb::NmrOneD 24767 Specdb::NmrOneD 24768 Specdb::NmrOneD 24769 Specdb::NmrOneD 24770 Specdb::NmrOneD 24771 Specdb::NmrOneD 24772 Specdb::NmrOneD 24773 Specdb::NmrOneD 24774 Specdb::NmrOneD 24775 Specdb::NmrOneD 24776 Specdb::NmrOneD 24777 Specdb::NmrOneD 24778 Specdb::NmrOneD 24779 Specdb::NmrOneD 24780 Specdb::NmrOneD 24781 Specdb::MsMs 59562 Specdb::MsMs 59563 Specdb::MsMs 59564 Specdb::MsMs 115725 Specdb::MsMs 115726 Specdb::MsMs 115727 Specdb::MsMs 2415229 Specdb::MsMs 2415230 Specdb::MsMs 2415231 Specdb::MsMs 2547473 Specdb::MsMs 2547474 Specdb::MsMs 2547475 HMDB38055 #<Reference:0x000055ce307fd970> Alcoholic beverages Unknown generic Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Arabica coffee Type 1 specific Coffea arabica 13443 Barley Type 1 specific Hordeum vulgare 4513 Black tea Type 1 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Coffee and coffee products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Fats and oils Unknown generic Flour Type 2 specific Green tea Type 1 Hard wheat Type 1 specific Triticum durum 4567 Herbal tea Type 1 Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Red tea Type 1 Rice Type 1 specific Oryza sativa 4530 Robusta coffee Type 1 specific Coffea canephora 49390 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Tea Type 1 specific Camellia sinensis 4442 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949