Azetidine-3-carboxylic methyl ester hydrochloride - ≥98% , CAS No.100202-39-9

CAS: 100202-39-9 Cat. No.: A132584 Molecular Weight: 151.59 EC Number: 815-099-3

GRADE & PURITY ≥98%

Synonyms

AKOS015845781 | BCP34274 | hydrogen chloride methyl 3-azetidinecarboxylate | Methyl azetidine-3-carboxylate (hydrochloride) | METHYL 3-AZETIDINECARBOXYLATE HYDROCHLORIDE | Methyl 3-azetidinecarboxylate hydrochloride (1:1) | PB17252 | 3-azetidine carboxyli

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS015845781 | BCP34274 | hydrogen chloride methyl 3-azetidinecarboxylate | Methyl azetidine-3-carboxylate (hydrochloride) | METHYL 3-AZETIDINECARBOXYLATE HYDROCHLORIDE | Methyl 3-azetidinecarboxylate hydrochloride (1:1) | PB17252 | 3-azetidine carboxyli

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768964
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768964
• Canonical Smiles: COC(=O)C1CNC1.Cl
• IUPAC Name: methyl azetidine-3-carboxylate;hydrochloride
• InChIKey: UOCWTLBPYROHEF-UHFFFAOYSA-N
• INCHI: 1S/C5H9NO2.ClH/c1-8-5(7)4-2-6-3-4;/h4,6H,2-3H2,1H3;1H
• Isomeric SMILES: COC(=O)C1CNC1.Cl
• Molecular Weight: 151.59
• Reaxy-Rn: 15701161
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15701161&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: Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azetidinecarboxylic acid - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Secondary aliphatic amine - Secondary amine - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - 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

Chemical and Physical Properties

• Solubility: souble in water
• Sensitivity: Moisture and heat sensitive
• Flash Point(°F): 156°F
• Flash Point(°C): 69℃
• Boil Point(°C): 187-192°C
• Melt Point(°C): 95 °C
• Molecular Weight: 151.590 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 151.04 Da
• Monoisotopic Mass: 151.04 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 98.600
• 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: 2

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