3-Azetidinecarboxylic acid - ≥98% , CAS No.36476-78-5

CAS: 36476-78-5 Cat. No.: A103105 Molecular Weight: 101.1 Beilstein Registry Number: 22(5)1,23 EC Number: 674-976-7

GRADE & PURITY ≥98%

Synonyms

BB 0260175 | AKOS004910732 | HY-Y0530 | Azetidine-3-carboxylicacid | 3-Carboxyazetidine | 5-22-01-00023 (Beilstein Handbook Reference) | F2158-1519 | BCP07094 | EN300-74879 | MFCD00191763 | CHA-811 | Q-103137 | (E)-3-(2-hydroxyphenyl)prop-2-enal | 56Y8G81

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BB 0260175 | AKOS004910732 | HY-Y0530 | Azetidine-3-carboxylicacid | 3-Carboxyazetidine | 5-22-01-00023 (Beilstein Handbook Reference) | F2158-1519 | BCP07094 | EN300-74879 | MFCD00191763 | CHA-811 | Q-103137 | (E)-3-(2-hydroxyphenyl)prop-2-enal | 56Y8G81

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186765
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186765
• Canonical Smiles: C1C(CN1)C(=O)O
• IUPAC Name: azetidine-3-carboxylic acid
• InChIKey: GFZWHAAOIVMHOI-UHFFFAOYSA-N
• INCHI: 1S/C4H7NO2/c6-4(7)3-1-5-2-3/h3,5H,1-2H2,(H,6,7)
• Isomeric SMILES: C1C(CN1)C(=O)O
• WGK Germany: 3
• RTECS: CM4310600
• Molecular Weight: 101.1
• Beilstein: 22(5)1,23
• Reaxy-Rn: 385928
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385928&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azetidines
      • Subclass Azetidinecarboxylic acids or derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azetidines
• Subclass: Azetidinecarboxylic acids or derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Azetidinecarboxylic acids
• Alternative Parents: Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azetidinecarboxylic acid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azetidinecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an azetidine ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

Discover Target: GRIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water
• Melt Point(°C): 286°C
• Molecular Weight: 101.100 g/mol
• XLogP3: -3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 101.048 Da
• Monoisotopic Mass: 101.048 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 87.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jian Chen, Xiang Zhang, Zhuoer Cai, Yinan Zhang, Qi Song, Xiu-Ni Hua, Baiwang Sun.  (2024)  Intermolecular Forces Regulating the Phase-Transition Temperatures in Organic–Inorganic Hybrid Materials.  INORGANIC CHEMISTRY,      [PMID:38608286] [10.1021/acs.inorgchem.4c00177]