Standard Compound Records

Database Entry: cq_01930

2D-Structure

3D-Structure

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Basic Information

Name:1-Hydroxy-2-naphthoate;1-Hydroxy-2-naphthoic acid;1-Naphthol-2-carboxylic acid
Synonyms:1-Hydroxy-2-naphthoate;1-Hydroxy-2-naphthoic acid;1-Naphthol-2-carboxylic acid;1-HYDROXY-2-NAPHTHALENECARBOXYLIC ACID;2-Carboxy-1-naphthol;2-Naphthalenecarboxylic acid, 1-hydroxy-;2-Naphthoic acid, 1-hydroxy- (8CI);86-48-6;AI3-28524;EINECS 201-674-0;NSC 3717;1-hydroxynaphthalene-2-carboxylic acid
Molecular Weight:188.17942
Formula:C11H8O3
CAS:86-48-6
Isomeric SMILES:C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
Canonical SMILES:C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
InChI:InChI=1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
Experimental Water Solubility:
Predicted Water Solubility:244 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.42 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C03203
PubChem SID:149846
PubChem CID:6844
ChemIDplus:000086486
CHEBI:634
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0438|
BMRB ID:|1_hydroxy_2_naphthoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00703 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121213,14,311129.0N_AN_AN_A
2C3131312,15,422127.5N_AN_AN_A
3C3141412,20,533127.5N_AN_AN_A
4C3151513,22,644123.0N_AN_AN_A
5C3161617,20,755121.0N_AN_AN_A
6C3171716,21,866125.0N_AN_AN_A
7C4202014,16,2277136.0N_AN_AN_A
8C4222215,20,1988125.0N_AN_AN_A
9C4212117,19,1899107.0N_AN_AN_A
10C4191922,21,111010164.0N_AN_AN_A
11C4181821,9,101111169.5N_AN_AN_A
12O99181313N_AN_AN_AN_A
13O111119,21212N_AN_AN_AN_A
14O101018,11413N_AN_AN_AN_A
15H3312N_AN_A7.49N_AN_AN_A
16H4413N_AN_A7.69N_AN_AN_A
17H5514N_AN_A8.23N_AN_AN_A
18H6615N_AN_A8.22N_AN_AN_A
19H7716N_AN_A7.65N_AN_AN_A
20H8817N_AN_A8.04N_AN_AN_A
21H2211N_AN_A9.83N_AN_AN_A
22H1110N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:188.047344123
C13N14 Mass data:199.084247339
C12N15 Mass data:188.047344123
C13N15 Mass data:199.084247339

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bba; bbr; bhe; bja; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bur; ccr; cef; cgb; cgl; chy; cjk; cne; cps; cta; cte; cvi; daga; dame; dcnb; ddha; deh; det; dfru; dme; dmgr; dncr; dvu; dyli; eba; ecc; ece; ecj; eco; ecs; ecsi; egma; egra; ehvu; emtr; eosa; epta; esbi; estu; etae; gsu; gvi; hma; ilo; l; f; lpn; lpp; map; mbo; mlo; mpa; mtu; ngo; nma; nme; nph; nwi; oih; pfl; pha; ppu; psb; psp; pst; pub; rba; reu; rpa; rso; rsp; sak; sco; sec; sil; sme; spt; stm; stt; sty; tvo; vfi; xac; xcb; xcc; zmo; aau; aav; abo; aha; aph; azo; bam; bch; bci; bcn; bmf; bpm; bte; btl; bxe; cff; cno; cya; cyb; ech; emte; fal; fra; fth; gfo; hac; hch; hne; hpa; hwa; ko; lpf; lwe; mav; mes; mge; msm; mst; mxa; nse; pen; pol; reh; ret; rfr; rha; rpb; rpc; rpd; rpe; saa; sao; sat; sgl; spd; sru; tbr; afm; ani; aor; bay; bbk; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbf; cbh; ccv; cha; cjd; cjj; ckl; cmi; fps; ftw; hbu; mbb; mms; mmw; mpt; nha; pap; rde; rme; sen; sit; tet; ypi
Location:Fridge C UW Box 3 H7
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: