Standard Compound Records

Database Entry: cq_03193

2D-Structure

3D-Structure

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Basic Information

Name:beta-Aminopropionitrile;3-Aminopropiononitrile
Synonyms:beta-Aminopropionitrile;3-Aminopropiononitrile;151-18-8;2-Cyanoethylamine;3-Aminopropanenitrile;3-Aminopropionitrile;4-04-00-02530 (Beilstein Handbook Reference);60585-38-8;Aminopropionitrile;BAPN;BETA-AMINOPROPIONITRILE;BRN 1698848;EINECS 205-786-0;HSDB 2897;NSC 40641;Propanenitrile, 3-amino-;Propionitrile, 3-amino-;beta-Alaminenitrile;beta-Alaninenitrile;beta-Cyanoethylamine;3-aminopropanenitrile;3-amino-propatenitrile;3-amino-propionitrile,
Molecular Weight:70.09314
Formula:C3H6N2
CAS:151-18-8;60585-38-8
Isomeric SMILES:C(CN)C#N
Canonical SMILES:C(CN)C#N
InChI:InChI=1/C3H6N2/c4-2-1-3-5/h1-2,4H2
Experimental Water Solubility:
Predicted Water Solubility:1000 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 37.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.07 [Predicted by ALOGPS]; -1.13 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05670
PubChem SID:152208
PubChem CID:1647
ChemIDplus:000151188
CHEBI:
HMDB:|HMDB04101|
PDB Component ID:
MetaCyc ID:|BETA-AMINOPROPIONITRILE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00468 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C210711,8,3,41121.5N_AN_AN_A
2C211810,9,5,62238.0N_AN_AN_A
3C48510,733117.5N_AN_AN_A
4N9611,1,244N_AN_AN_AN_A
5N74855N_AN_AN_AN_A
6H3210N_AN_A2.67N_AN_AN_A
7H4210N_AN_A2.67N_AN_AN_A
8H5311N_AN_A3.02N_AN_AN_A
9H6311N_AN_A3.02N_AN_AN_A
10H119N_AN_A2.0N_AN_AN_A
11H219N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:70.053098203
C13N14 Mass data:73.0631627164
C12N15 Mass data:72.0471679894
C13N15 Mass data:75.0572325028

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 4 C6
Isomer:
Salt:
Data Source:kegg;biocyc;hmdb
Similar Structure:
Comments: