Compound Summary
Compound Information
3-Aminopropanenitrile hemifumarate
Compound Name: | 3-Aminopropanenitrile hemifumarate |
Compound CID: | 5462653 |
Synonyms: | 3-Aminopropanenitrile hemifumarate 2079-89-2 BAPN fumarate Bis(3-aminopropiononitrile) fumarate Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1) More... |
Iupac Name: | 3-aminopropanenitrile;(E)-but-2-enedioic acid |
InChI: | InChI=1S/C4H4O4.2C3H6N2/c5-3(6)1-2-4(7)8;2*4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);2*1-2,4H2/b2-1+;; |
InChIKey: | NYMXYZMHOZAPHQ-SEPHDYHBSA-N |
Canonical Smiles: | C(CN)C#N.C(CN)C#N.C(=CC(=O)O)C(=O)O |
Isomeric Smiles: | C(CN)C#N.C(CN)C#N.C(=C/C(=O)O)\C(=O)O |
Molecular Weight: | 256.26 |
Molecular Formula: | C10H16N4O4 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
3-Aminopropanenitrile hemifumarate
Molecular Weight: | 256.26 |
Molecular Formula: | C10H16N4O4 |
Hydrogen Bond Donor Count: | 4 |
Hydrogen Bond Acceptor Count: | 8 |
Rotatable Bond Count: | 4 |
Heavy Atom Count: | 18 |
Complexity: | 168 |
Synonyms
3-Aminopropanenitrile hemifumarate
| 3-Aminopropanenitrile hemifumarate | 3-Aminopropanenitrile hemifumarate |
|---|---|
3-Aminopropanenitrile hemifumarate |
2079-89-2 |
BAPN fumarate |
Bis(3-aminopropiononitrile) fumarate |
Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1) |
3-Aminopropionitrile, fumarate |
beta-Aminopropionitrile, fumarate |
Di-beta-aminopropionitrile fumarate |
UNII-1O0893POYK |
1O0893POYK |
NCGC00093569-01 |
3-aminopropanenitrile;but-2-enedioic acid |
3-Aminopropionitrile fumarate salt |
3-Aminopropionitrile fumarate (2:1) |
Propionitrile, 3-amino-, fumarate |
EINECS 218-208-7 |
Propionitrile, 3-amino-, fumarate (2:1) |
b-aminopropionitrile fumarate |
DSSTox_CID_25751 |
DSSTox_RID_81095 |
DSSTox_GSID_45751 |
2-cyanoethylamine hemifumarate |
Di-b-aminopropionitrile fumarate |
CHEMBL1315165 |
CHEBI:91084 |
Bis(3-aminopropionitrile) fumarate |
HMS3260K11 |
3-Aminopropionitrile fumarate 2:1 |
b-Ammoniumpropionitrile hemifumarate |
beta-aminopropionitrile hemifumarate |
Tox21_111209 |
Tox21_500055 |
s5340 |
AKOS004910334 |
CCG-204150 |
LP00055 |
NCGC00260740-01 |
AS-68735 |
LS-13844 |
CAS-2079-89-2 |
HY-107829 |
A0796 |
CS-0030705 |
EU-0100055 |
3-Aminopropionitrile fumarate salt, metabolite |
A 3134 |
A879421 |
SR-01000076248 |
bis(2-cyanoethan-1-aminium) (2E)-but-2-enedioate |
J-013637 |
SR-01000076248-1 |
(2E)-but-2-enedioic acid; bis(3-aminopropanenitrile) |
Q27163052 |
Experimental Data
3-Aminopropanenitrile hemifumarate
| Species | Dosage | Unit | CG Lifespan(AVG/MED days) | TG Lifespan(AVG/MED days) | Lifespan Change(AVG/MED%) | CG Lifespan(MAX days) | TG Lifespan(MAX days) | Lifespan Change(MAX%) | Significant | Strain | Gender | PubMed | Active Label |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | 33 | umol/L | -8 | NS | N2 | 24134630 | Inactive |
Experimental Data Visualization
3-Aminopropanenitrile hemifumarate
Statistics Data
3-Aminopropanenitrile hemifumarate
| Species | Lifespan Change(AVG/MED%) | Lifespan Change(MAX%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | -8 | 1 | 1 |
Statistics Data Visualization
3-Aminopropanenitrile hemifumarate
