Standard Compound Records

Database Entry: cq_01924

2D-Structure

3D-Structure

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Basic Information

Name:(R)-1-Aminopropan-2-ol;(R)-1-Amino-2-propanol
Synonyms:(R)-1-Aminopropan-2-ol;(R)-1-Amino-2-propanol;35320-23-1;C03194;(2R)-1-aminopropan-2-ol
Molecular Weight:75.10966
Formula:C3H9NO
CAS:35320-23-1;2799-16-8
Isomeric SMILES:C[C@H](CN)O
Canonical SMILES:CC(CN)O
InChI:InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:751.10 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.03 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C03194
PubChem SID:6071
PubChem CID:439938
ChemIDplus:
CHEBI:15675
HMDB:
PDB Component ID:
MetaCyc ID:|1-AMINO-PROPAN-2-OL|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141013,12,10,93370.9N_AN_A68.1
2C213914,11,7,82252.2N_AN_A49.2
3C112814,4,5,61122.1N_AN_A20.6
4O10614,155N_AN_AN_AN_A
5N11713,2,344N_AN_AN_AN_A
6H9514N_AN_A3.63N_AN_AN_A
7H7413N_AN_A2.675N_AN_AN_A
8H8413N_AN_A2.925N_AN_AN_A
9H4312N_AN_A1.21N_AN_AN_A
10H5312N_AN_A1.21N_AN_AN_A
11H6312N_AN_A1.21N_AN_AN_A
12H1110N_AN_A4.81N_AN_AN_A
13H2211N_AN_A2.0N_AN_AN_A
14H3211N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:75.0684139162
C13N14 Mass data:78.0784784296
C12N15 Mass data:76.0654488094
C13N15 Mass data:79.0755133228

Miscellanea

Order_Status:DONE
Organism:map; ko; afer243159; aful2234; anae240017; asp62977; asp76114; avar240292; babo262698; baph198804; bbac264462; bfra295405; bgar290434; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpse28450; bsub1423; bsui204722; bthe226186; cace1488; cblo203907; cblo291272; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cpel335992; cper1502; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecol83334-1; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgen2097; mjan243232; mkan190192; mlot381; mmar267377; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nfar247156; ngon242231; nmen491; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; ptor263820; reut264198; rfel315456; rpro782; rsph272943; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; abo; aeh; afu; ana; ape; atc; atu; ava; bam; bcn; bfr; bfs; bha; bja; bma; bmb; bme; bmf; bml; bmn; bms; bmv; bov; bpd; bpl; bpm; bps; bte; bur; bxe; cac; cba; cbf; cbh; cch; cdi; cef; chy; cpe; cpf; cpr; cps; ctc; cte; cvi; cya; cyb; dar; dde; deh; det; dge; dps; dra; dsy; dvu; eba; fal; fnu; fra; gbe; gka; gme; gsu; gvi; hal; hch; hma; hne; hwa; jan; lic; lil; lin; lmf; lmo; lwe; mac; mag; mav; mba; mbo; mbu; mca; mfa; mhu; mja; mka; mlo; mma; mmc; mmp; mpa; mpt; msi; msm; mst; mta; mtc; mth; mtu; nar; nfa; nmu; nph; pab; pac; pae; pai; pap; pat; pau; pca; pen; pfl; pfo; pfu; pgi; pha; pho; plt; plu; pma; pmb; pmc; pme; pmf; pmg; pmi; pmm; pmn; pmt; pol; ppr; ppu; psb; psp; pst; pto; rci; rde; reh; ret; reu; rfr; rha; rme; rpa; rpb; rpc; rpd; rru; rso; rsp; rxy; sai; sco; sdn; sec; sen; sfr; she; shm; shn; sil; sit; sma; sme; son; ssa; sso; sth; stm; sto; stt; sty; syc; syd; sye; syf; syg; syn; syr; syw; tac; tbd; tde; tel; ter; tfu; tko; tte; tth; ttj; tvo; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv
Location:Fridge C UW Box 3 G1
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:|cq_03233||cq_13307|
Comments: