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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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+;

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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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fumaric acid110-17-8Free acid Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Aminopropionitrile151-18-8Free base Iron(II) fumarate141-01-5Salt Enalapril maleate76095-16-4Salt, diastereomer Pyrilamine maleate59-33-6Salt, stereo not defined Chlorpheniramine maleate113-92-8Salt, stereo not defined Timolol maleate26921-17-5Salt, diastereomer Sodium fumarate5873-57-4Salt Clemastine fumarate14976-57-9Salt Calcium fumarate19855-56-2Salt

Similar compounds

Cis,cis-Muconic acid1119-72-838 % similar Muconic acid3588-17-838 % similar Acrylic acid-maleic acid copolymer29132-58-938 % similar 2-Hexenoic acid1191-04-437 % similar trans-2-Hexenoic acid13419-69-737 % similar 4-Cyanobutanoic acid39201-33-737 % similar Maleamic acid557-24-436 % similar Crotonic acid107-93-735 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID74341-63-2 (S)-Ampa83643-88-3 2-Furanacetic acid, α-(methoxyimino)-, ammonium salt (1:1), (αZ)-97148-39-5

Elsewhere

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