Standard Compound Records

Database Entry: cq_03275

2D-Structure

3D-Structure

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Basic Information

Name:3-Methoxyanthranilate
Synonyms:3-Methoxyanthranilate;C05831;2-amino-3-methoxy-benzoic acid
Molecular Weight:167.16196
Formula:C8H9NO3
CAS:
Isomeric SMILES:COC1=CC=CC(=C1N)C(=O)O
Canonical SMILES:COC1=CC=CC(=C1N)C(=O)O
InChI:InChI=1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
Experimental Water Solubility:
Predicted Water Solubility:4.60 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.77 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C05831
PubChem SID:8125
PubChem CID:255720
ChemIDplus:
CHEBI:27440
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_amino_3_methoxybenzoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00706 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1211812,7,8,91155.8N_AN_A55.6
2C3151217,16,422119.5N_AN_A113.2
3C3171415,20,633123.5N_AN_A122.4
4C3161315,18,544120.5N_AN_A113.7
5C4201717,19,1455111.0N_AN_A109.4
6C4181516,19,1266147.5N_AN_A146.6
7C4191620,18,1377140.0N_AN_A141.7
8C4141120,11,1088169.5N_AN_A169.4
9N131019,2,399N_AN_AN_AN_A
10O11814,11010N_AN_AN_AN_A
11O107141110N_AN_AN_AN_A
12O12921,181212N_AN_AN_AN_A
13H7621N_AN_A3.73N_AN_AN_A
14H8621N_AN_A3.73N_AN_AN_A
15H9621N_AN_A3.73N_AN_AN_A
16H4315N_AN_A6.72N_AN_AN_A
17H6517N_AN_A7.41N_AN_AN_A
18H5416N_AN_A6.86N_AN_AN_A
19H2213N_AN_A5.85N_AN_AN_A
20H3213N_AN_A5.85N_AN_AN_A
21H1111N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:167.05824316
C13N14 Mass data:175.085081863
C12N15 Mass data:168.055278054
C13N15 Mass data:176.082116756

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; atc; ath; atu; baa; bab; ban; bar; bat; bba; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpe; bps; bsu; bth; btk; buc; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; cho; chy; cjk; cme; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egma; egra; ehi; ehvu; eles; emtr; eosa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; zma; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hma; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mhj; mhp; mhy; mlo; mma; mmo; mmp; mmu; mmy; mpa; msu; msy; mtc; mtu; neu; nfa; ngo; nma; nme; nph; oih; pac; pae; par; pcu; pfa; pfl; pgi; pha; plu; pma; pmm; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tac; tbr; tcr; tel; tfu; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; xac; xcb; xcc; xfa; xft; xoo; ype; ypk; ypm; yps; aau; abo; aha; ape; aph; ava; azo; bcc; bci; bfr; bmf; bpm; bpn; bte; btl; bxe; cel; cfa; cff; chu; cno; cpf; cpr; cya; cyb; dde; dre; ech; eci; ecsv; emte; esja; espu; ezma; fal; fra; ftf; fth; gbe; gfo; gga; gme; hac; hch; hne; hpa; hwa; ko; ldb; lma; lsa; lsl; lwe; mav; mcp; mes; msm; mst; mta; mxa; noc; nse; nwi; osa; pca; pen; pfo; plt; ptr; rbe; rde; ret; rha; rle; saa; sab; sao; sat; spd; sph; spi; spj; spk; sru; syd; sye; syf; syg; tbd; xcv; xla; xtr; ade; afm; ani; aor; apl; bay; bbk; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; dno; dpkn; dsy; fps; ftl; ftw; har; hbu; hip; hiq; lbu; lip; llm; mbb; mbu; mfa; mms; mpt; msi; nis; nmc; ots; pap; pic; rci; rpe; sen; spf; spu; ssa; sun; syr; syx; tan; vco; vok; xom; yen; ypi
Location:Fridge C UW Box 4 D2
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: