Standard Compound Records

Database Entry: cq_17656

2D-Structure

3D-Structure

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Basic Information

Name:1-Aminocyclohexanecarboxylic acid
Synonyms:1-Aminocyclohexanecarboxylic acid;1-Amino-1-cyclohexanecarboxylate;1-Amino-1-cyclohexanecarboxylic acid;1-Aminocyclohexane carboxylate;1-Aminocyclohexane carboxylic acid;1-Aminocyclohexane-1-carboxylate;1-Aminocyclohexane-1-carboxylic acid;1-Aminocyclohexanecarboxylate;1-Carboxycyclohexylamine;H-Ac6c-OH;Homocycloleucine;Homocycoleucine;a-Aminocyclohexanecarboxylate;a-Aminocyclohexanecarboxylic acid;a-Aminocyclohexanecarboxylic aicd;alpha-Aminocyclohexanecarboxylate;alpha-Aminocyclohexanecarboxylic acid;alpha-Aminocyclohexanecarboxylic aicd;Cyclohexanecarboxylic acid, 1-amino
Molecular Weight:143.18362
Formula:C7H13NO2
CAS:2756-85-6
Isomeric SMILES:[H]OC(=O)C1(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
Canonical SMILES:
InChI:InChI=1/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)
Experimental Water Solubility:
Predicted Water Solubility:46 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.87 [TSAI,RS ET AL. (1991)]
Predicted LogP(octanol-water):-2.25 [Predicted by ALOGPS]; -1.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:1366
ChemIDplus:
CHEBI:
HMDB:|HMDB02279|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|1_amino_1_cyclohexanecarboxylic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00741 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O15717,199N_AN_AN_AN_A
2O14617109N_AN_AN_AN_A
3N16823,2,388N_AN_AN_AN_A
4C4231316,21,22,177759.7N_AN_AN_A
5C2211223,19,10,114435.2N_AN_AN_A
6C2221223,20,12,135435.2N_AN_AN_A
7C2191121,18,6,72220.1N_AN_AN_A
8C2201122,18,8,93220.1N_AN_AN_A
9C2181019,20,4,51128.0N_AN_AN_A
10C417915,14,2366180.0N_AN_AN_A
11H1115N_AN_A12.35N_AN_AN_A
12H2216N_AN_A2.0N_AN_AN_A
13H3216N_AN_A2.0N_AN_AN_A
14H10521N_AN_A1.765N_AN_AN_A
15H11521N_AN_A2.015N_AN_AN_A
16H12522N_AN_A1.765N_AN_AN_A
17H13522N_AN_A2.015N_AN_AN_A
18H6419N_AN_A1.39N_AN_AN_A
19H7419N_AN_A1.49N_AN_AN_A
20H8420N_AN_A1.39N_AN_AN_A
21H9420N_AN_A1.49N_AN_AN_A
22H4318N_AN_A1.425N_AN_AN_A
23H5318N_AN_A1.455N_AN_AN_A

Mass Spectra related

C12N14 Mass data:143.094628667
C13N14 Mass data:150.118112531
C12N15 Mass data:144.09166356
C13N15 Mass data:151.115147424

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: