1-aminocyclobutane-1-carboxylic acid

• ChemBase ID: 78056
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: OC(=O)C1(CCC1)N
• Canonical SMILES: OC(=O)C1(N)CCC1
• InChI: InChI=1S/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)
• InChIKey: FVTVMQPGKVHSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-aminocyclobutane-1-carboxylic acid
• Synonyms: 1-Amino-1-cyclobutanecarboxylic acid; 1-AMINOCYCLOBUTANECARBOXYLIC ACID; 1-Amino-1-carboxycyclobutane; 1-Aminocyclobutane-1-carboxylic acid; 1-氨基-1-环丁烷羧酸

Database IDs

• CAS Number: 22264-50-2
• MDL Number: MFCD00661068
• PubChem SID: 24883877; 162042890
• PubChem CID: 89643

CALCULATED PROPERTIES

• Acid pKa: 2.3586605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2716496
• LogD (pH = 7.4): -2.2740104
• Log P: -2.271544
• Molar Refractivity: 27.8554 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 °C (dec.)(lit.); 261(dec.)°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant
• RTECS: GU1336000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2NC4H6CO2H

DETAILS

MP Biomedicals - 02159696

A specific NMDA receptor antagonist which acts at the glycine site.

Sigma Aldrich - 652369

Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 652369.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

• Hood, et al., Eur. J. Pharmacol. , 161 : 281, (1989).