Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120045
Identification
Name: 1-aminocyclopropane-1-carboxylate
Description:An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3.
Structure
Thumb
Synonyms:
  • 1-aminocyclopropane-1-carboxylate
  • 1-ammoniocyclopropanecarboxylate
Chemical Formula: C4H7NO2
Average Molecular Weight: 101.105
Monoisotopic Molecular Weight: 102.055504
InChI Key: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
InChI:InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
CAS number: 22059-21-8
IUPAC Name:1-azaniumylcyclopropanecarboxylate
Traditional IUPAC Name: 1-aminocyclopropane-1-carboxylic acid
SMILES:C([O-])(=O)C1(CC1)[N+]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct Parent Alpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • 1-aminocyclopropane-1-carboxylic acid or derivatives
  • Cyclopropanecarboxylic acid
  • Cyclopropanecarboxylic acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Aliphatic homomonocyclic compound
Molecular Framework Aliphatic homomonocyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:0
Melting point: 229 - 231 °C
Experimental Properties:
PropertyValueReference
Melting Point229 - 231 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-2.78Not Available
Predicted Properties
PropertyValueSource
Water Solubility437.0 mg/mLALOGPS
logP-3ALOGPS
logP-2.7ChemAxon
logS0.64ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)9.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.25 m3·mol-1ChemAxon
Polarizability9.6 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-001i-9500000000-33713ec79986844e5473View in MoNA
    GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0ufr-3950000000-776d858758510d8fe3b8View in MoNA
    GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-00di-1910000000-acee5ab7198285e8e50dView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-9300000000-244f710bfae169c961d0View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-5f673119a666f94f5dd5View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9000000000-2efefbe38e98daf65e22View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-29f725068caae526a7b0View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-7900000000-02a1bc1d5a77ccf4ada2View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-22d9ef8cfddff91b4c31View in MoNA
    References
    References:
    • Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    METABOLIGHTSMTBLC58360
    HMDBHMDB36458
    CHEBI58360
    PUBCHEM6971063
    LIGAND-CPDC01234
    CAS22059-21-8