Standard Compound Records

Database Entry: cq_01489

2D-Structure

3D-Structure

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Basic Information

Name:6-Aminohexanoate;6-Aminohexanoic acid;Epsilcapramine;6-Aminocaproic acid
Synonyms:6-Aminohexanoate;6-Aminohexanoic acid;Epsilcapramine;6-Aminocaproic acid;177 J.D.;4-04-00-02695 (Beilstein Handbook Reference);6-Amino-n-hexanoic acid;60-32-2;87867-96-7;93208-38-9;ACS;AI3-14512;Acepramin;Acepramine;Acide aminocaproique [French];Acido aminocaproico [DCIT,Spanish];Acidum aminocaproicum [Latin];Afibrin;Amicar;Amikar;Aminocaproic acid;Aminocaproic acid [USAN:BAN:INN];Aminokapron;Atsemin;BRN 0906872;CCRIS 7706;CL 10304;CY 116;Caplamin;Capracid;Capralense;Capramol;Caprocid;Caprolisin;EACA;EACS;EINECS 200-469-3;EPSILON-AMINOCAPROIC ACID;Eaca kabi;Epsamon;Epsicapron;Epsikapron;Epsilcapramin;Epsilon S;Epsilon-Aminocapronsaeure;Epsilon-aminocapronzuur;HSDB 3005;Hemocaprol;Hemopar;Hepin;Hexanoic acid, 6-amino-;Ipsilon;JD 177;Kyselina omega-aminokapronova [Czech];NSC 26154;NSC-26154;Respramin;epsilon-Amino-n-hexanoic acid;epsilon-Aminohexanoic acid;epsilon-Leucine;epsilon-Norleucine;omega-Aminocaproic acid;omega-Aminohexanoic acid;6-aminohexanoic acid;e-Aminocaproic acid;6-amino-Hexanoic acid;Acikaprin;Aminocaproic;Aminocaproic acid in Plastic Container;Capranol;H-6-Ahx-OH;H-EAhx-OH;H-epsilon-Acp-OH;e-Amino-n-hexanoic acid;e-Aminocaproate;e-Aminocaproic acid USP;e-Aminohexanoic acid;e-Leucine;e-Norleucine;epsilon-S;w-Aminocaproic acid;w-Aminohexanoic acid;epsilon-aminocaproate;6-amino-n-caproic acid;6-amino-n-caproate
Molecular Weight:131.17292
Formula:C6H13NO2
CAS:60-32-2;87867-96-7;93208-38-9
Isomeric SMILES:C(CCC(=O)O)CCN
Canonical SMILES:C(CCC(=O)O)CCN
InChI:InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
Experimental Water Solubility:505.0 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:46.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.95 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-2.68 [Predicted by ALOGPS]; 0 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02378
PubChem SID:148943
PubChem CID:564
ChemIDplus:000060322
CHEBI:32396
HMDB:|HMDB01901||HMDB02002|
PDB Component ID:|ACA|
MetaCyc ID:|CPD-884|
UM-BBD ID:|c0433|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00443 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01901||

HMDB_EXPERIMENTAL_HSQC: HMDB01901||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O15917,188N_AN_AN_AN_A
2C4171115,14,1966177.5N_AN_A184.2
3O1481798N_AN_AN_AN_A
4C2191317,21,6,74436.1N_AN_A38.4
5C2211519,22,10,112224.4N_AN_A26.6
6C2221621,20,12,131126.1N_AN_A26.3
7C2201422,18,8,93332.4N_AN_A27.6
8C2181220,16,4,55542.0N_AN_A40.4
9N161018,2,377N_AN_AN_AN_A
10H6419N_AN_A2.23N_AN_AN_A
11H7419N_AN_A2.23N_AN_AN_A
12H10621N_AN_A1.56N_AN_AN_A
13H11621N_AN_A1.56N_AN_AN_A
14H12722N_AN_A1.29N_AN_AN_A
15H13722N_AN_A1.29N_AN_AN_A
16H8520N_AN_A1.55N_AN_AN_A
17H9520N_AN_A1.55N_AN_AN_A
18H4318N_AN_A2.65N_AN_AN_A
19H5318N_AN_A2.65N_AN_AN_A
20H1115N_AN_A12.35N_AN_AN_A
21H2216N_AN_A2.0N_AN_AN_A
22H3216N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01901||

C12N14 Mass data:131.094628667
C13N14 Mass data:137.114757694
C12N15 Mass data:132.09166356
C13N15 Mass data:138.111792587

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ape; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; btk; cac; ccr; cgb; chy; cje; cjr; cne; cpe; cps; ctc; daga; dame; dar; dcbr; dcgr; dcin; dcnb; ddha; ddpo; dfru; dkla; dkwa; dmgr; dncr; dra; dsba; dsmi; dspd; dtn; dyli; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egra; ehi; ehvu; elco; eles; elsa; eosa; epba; epta; estu; ezma; fnu; ftu; gka; gox; gsu; hal; hhe; hit; hma; hpj; hpy; lac; lin; ljo; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mle; mlo; mma; mpa; mtc; mtu; neu; nfa; oih; pae; pai; pfl; ha; plu; ppr; ppu; psb; psp; pst; pto; rba; reu; rpa; rso; rsp; sac; sag; sai; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spn; spr; spt; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syn; tde; tfu; tma; tth; ttj; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; oo; ype; ypk; ypm; yps; zmo; ko; pen; hsa; bmel359391; ddes207559; mtbcdc; pacn267747; pcar338963; reut264198; tcru317025; cmi; ftw
Location:Fridge C UW Box 3 A4
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc;um-bbd
Similar Structure:
Comments: