Standard Compound Records

Database Entry: cq_02500

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:5-(2-Hydroxyethyl)-4-methylthiazole;4-Methyl-5-(2'-hydroxyethyl)-thiazole;4-Methyl-5-(2-hydroxyethyl)-thiazole
Synonyms:5-(2-Hydroxyethyl)-4-methylthiazole;4-Methyl-5-(2'-hydroxyethyl)-thiazole;4-Methyl-5-(2-hydroxyethyl)-thiazole;137-00-8;2-(4-Methylthiazol-5-yl)ethanol;2-(4-Methylthiazole-5-yl)ethanol;4-METHYL-5-THIAZOLEETHANOL;4-Methyl-5-(2-hydroxyethyl)thiazole;4-Methyl-5-hydroxethylthiazole;4-Methyl-5-thiazolethanol;4-Methyl-5-thiazolylethanol;5-(beta-Hydroxyethyl)-4-methylthiazole;5-Thiazoleethanol, 4-methyl-;8042-97-5;AI3-23391;EINECS 205-272-6;FEMA No. 3204;Hemineurine;MHT;MHT (VAN);NSC 23262;Thiamine thiazole;2-(4-methylthiazol-5-yl)ethanol;2-(4-methyl-1,3-thiazol-5-yl)ethanol;4-methyl-5-(beta-hydroxyethyl)thiazole;THZ;HET
Molecular Weight:143.20676
Formula:C6H9NOS
CAS:137-00-8;8042-97-5
Isomeric SMILES:CC1=C(SC=N1)CCO
Canonical SMILES:CC1=C(SC=N1)CCO
InChI:InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
Experimental Water Solubility:
Predicted Water Solubility:2.14E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.11 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C04294
PubChem SID:151865
PubChem CID:1136
ChemIDplus:000137008
CHEBI:17957
HMDB:
PDB Component ID:
MetaCyc ID:|THZ|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00457 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1161215,3,4,51115.4N_AN_AN_A
2C313912,11,244152.0N_AN_AN_A
3C2181417,14,8,92236.5N_AN_AN_A
4C2171318,10,6,73361.1N_AN_AN_A
5C4151116,14,1255149.0N_AN_AN_A
6C4141018,15,1166128.5N_AN_AN_A
7N12813,1577N_AN_AN_AN_A
8O10617,188N_AN_AN_AN_A
9S11713,1499N_AN_AN_AN_A
10H3316N_AN_A2.47N_AN_AN_A
11H4316N_AN_A2.47N_AN_AN_A
12H5316N_AN_A2.47N_AN_AN_A
13H8518N_AN_A2.74N_AN_AN_A
14H9518N_AN_A2.74N_AN_AN_A
15H6417N_AN_A3.86N_AN_AN_A
16H7417N_AN_A3.86N_AN_AN_A
17H2213N_AN_A8.45N_AN_AN_A
18H1110N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:143.040484606
C13N14 Mass data:149.060613633
C12N15 Mass data:144.037519499
C13N15 Mass data:150.057648526

Miscellanea

Order_Status:DONE
Organism:aci; afu; ago; atc; ath; atu; baa; ban; bar; bat; bca; bce; bcl; bcz; bha; bld; bli; blo; bps; bsu; btk; cab; cac; cal; cca; cef; cgb; cgl; chy; cne; cpe; ctc; cvi; dcnb; dncr; dps; dpyo; dvu; dyli; eath; eca; ecc; ece; ecj; eco; ecs; efa; ehvu; esbi; esof; etae; evvi; ezma; gka; hin; hit; hpj; hpy; lic; lil; lin; la; lmf; lmo; lpl; mac; map; mba; mma; mmp; nph; oih; pab; pac; pfa; pfu; pho; pmu; ppr; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sec; sep; ser; sfl; sfx; sha; spn; spo; spr; spt; ssp; stm; stt; sty; tte; vfi; vpa; bpm; bte; btl; cno; cpf; cpr; dde; dmgr; dvl; eci; ecp; gbe; hpa; hso; hwa; ko; lla; lsa; lwe; mhu; mst; mta; osa; pin; rde; ret; rfr; rle; rsp; rxy; saa; sab; sao; sat; sbo; sdy; sgl; spd; ssn; swo; aaeo63363; afer243159; aful2234; agro; amar234826; anae240017; anthra; apha212042; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; ecar218491; echa205920; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; fnuc190304; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; iloi283942; laci272621; lint189518; ljoh257314; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mjan243232; mkan190192; mlep1769; mlot381; mmaz192952; msme246196; mtbcdc; mtbrv; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; pcar338963; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psyr223283; ptor263820; reut264198; rpal258594; rrub269796; rsol305; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; taci2303; tcru317025; tden243275; tden292415; tden326298; telo197221; tten119072; tthe300852; tvol50339; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; amt; asu; bay; bcy; cba; cbe; cbf; cbh; cbo; cdf; cfe; ckl; dno; dpkn; drm; dsy; ecv; ent; hip; hiq; kra; llm; lre; mbn; mem; mmq; mmz; msi; mvn; nar; prw; rci; rrs; rsh; rsq; sah; saj; sfv; ssa; yen
Location:Fridge C UW Box 3 J3
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:|cq_15864|
Comments: