Standard Compound Records

Database Entry: cq_09935

2D-Structure

3D-Structure

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Basic Information

Name:1-Naphthoic acid;1-Carboxynaphthalene;alpha-Naphthoic acid
Synonyms:1-Naphthoic acid;1-Carboxynaphthalene;alpha-Naphthoic acid;1-NAPHTHOIC ACID;1-Naphthalenecarboxylic acid;86-55-5;AI3-16902;EINECS 201-681-9;NSC 37569;Naphthalene-alpha-carboxylic acid;alpha-Naphthylcarboxylic acid;naphthalene-1-carboxylic acid;1-naphthoate
Molecular Weight:172.18002
Formula:C11H8O2
CAS:86-55-5
Isomeric SMILES:C1=CC=C2C(=C1)C=CC=C2C(=O)O
Canonical SMILES:C1=CC=C2C(=C1)C=CC=C2C(=O)O
InChI:InChI=1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
Experimental Water Solubility:86 mg/L [CHEM INSPECT TEST INST (1992)]
Predicted Water Solubility:0.02 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.10 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.44 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14091
PubChem SID:149851
PubChem CID:6847
ChemIDplus:000086555
CHEBI:36466
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-7615|
UM-BBD ID:|c0723|
BMRB ID:|alpha_naphthoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00215 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111112,14,211125.5N_AN_A127.0
2C3121211,17,322127.0N_AN_A128.3
3C3131315,16,433124.0N_AN_A125.5
4C3141411,19,544127.5N_AN_A129.4
5C3171712,21,866125.0N_AN_A126.7
6C3151513,19,655132.5N_AN_A134.1
7C3161613,20,777129.0N_AN_A131.2
8C4191914,15,2188134.5N_AN_A134.9
9C4212117,19,2099130.5N_AN_A132.3
10C4202016,21,181010127.0N_AN_A128.0
11C4181820,10,91111169.5N_AN_A169.0
12O101018,11212N_AN_AN_AN_A
13O99181312N_AN_AN_AN_A
14H2211N_AN_A7.71N_AN_AN_A
15H3312N_AN_A7.87N_AN_AN_A
16H4413N_AN_A7.55N_AN_AN_A
17H5514N_AN_A8.1N_AN_AN_A
18H8817N_AN_A9.36N_AN_AN_A
19H6615N_AN_A8.09N_AN_AN_A
20H7716N_AN_A8.43N_AN_AN_A
21H1110N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:172.052429501
C13N14 Mass data:183.089332717
C12N15 Mass data:172.052429501
C13N15 Mass data:183.089332717

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bba; bbr; bja; bma; bmb; bme; bms; bpe; bps; ccr; cgb; cgl; chy; cjk; cps; cta; cte; cvi; daga; dame; deh; det; dfru; dme; dmgr; dncr; dvu; dyli; ecc; ece; ecj; eco; ecs; estu; etae; gsu; gvi; hma; ilo; lpf; lpn; lpp; map; mbo; mpa; mtu; ngo; nma; nme; nph; oih; pfl; pha; ppu; psb; psp; pst; rba; rpa; rso; rsp; sak; sec; sil; sme; spt; stm; stt; sty; tvo; vfi; xac; xcb; xcc; zmo; aau; abo; aha; aph; azo; bci; bmf; bpm; bte; btl; bxe; cff; cno; cya; cyb; ech; emte; fal; fth; gfo; hac; hch; hne; hpa; hwa; ko; lwe; mav; mes; mge; msm; mst; mxa; nse; pen; pol; reh; ret; reu; rha; saa; sao; sat; spd; sru; tbr; gmet269799; reut264198; 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; mpt; pap; rde; rme; sen; sit; ypi
Location:
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: