chempirical

Di-β-aminopropionitrile fumarate

C7H10N2O4CAS 2079-89-2186.17 g/mol

Open in Covalent MOL file
NNH2OHOOOH
AlkeneCarboxylic acidNitrilePrimary amine

Properties

Molecular formula
C7H10N2O4
Molar mass
186.17 g/mol
Exact mass
186.0641 Da
logP
-0.43Crippen estimate
Polar surface area
124.4 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
2079-89-2
SMILES
N#CCCN.O=C(O)/C=C/C(=O)O
InChIKey
NYPGBHKJFKQTIY-TYYBGVCCSA-N
InChI
InChI=1S/C4H4O4.C3H6N2/c5-3(6)1-2-4(7)8;4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);1-2,4H2/b2-1+;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Propanenitrile, 3-amino-, (2E)-2-butenedioate (2:1)
  • Propionitrile, 3-amino-, fumarate (2:1)
  • Propanenitrile, 3-amino-, (E)-2-butenedioate (2:1)
  • Fumaric acid, salt with 3-aminopropionitrile
  • β-Aminopropionitrile fumarate
  • 3-Aminopropionitrile fumarate (2:1)
  • β-Ammoniumpropionitrile hemifumarate
  • 3-Aminopropanenitrile hemifumarate

Work with Di-β-aminopropionitrile fumarate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Propanamine, 3,3′-[oxybis(2,1-ethanediyloxy)]bis-, (2Z)-2-butenedioate (1:2)1629579-82-349 % similar Maleic acid110-16-746 % similar Fumaric acid110-17-846 % similar Poly(maleic acid)26099-09-246 % similar Cis,cis-muconic acid1119-72-838 % similar Acrylic acid-maleic acid copolymer29132-58-938 % similar 2-Hexenoic acid1191-04-437 % similar trans-2-Hexenoic acid13419-69-737 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ampa74341-63-2 S-Ampa83643-88-3 2-Furanacetic acid, α-(methoxyimino)-, ammonium salt (1:1), (αz)-97148-39-5

Elsewhere

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