[(cyclopropylcarbonyl)amino]acetic acid - ≥97% , CAS No.64513-70-8

CAS: 64513-70-8 Cat. No.: C335731 Molecular Weight: 143.14 EC Number: 859-242-8

GRADE & PURITY ≥97%

Synonyms

HMS1737P22 | BRN 2087915 | F20136 | NDLLIOPAEOBFKZ-UHFFFAOYSA-N | MFCD01724840 | [(cyclopropylcarbonyl)amino]acetic acid | N-Cyclopropylcarbonylglycine | Z85887287 | SCHEMBL1653856 | AKOS000130476 | EN300-36522 | Cyclopropylcarbonylglycine | 2-(Cyclopropa

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

HMS1737P22 | BRN 2087915 | F20136 | NDLLIOPAEOBFKZ-UHFFFAOYSA-N | MFCD01724840 | [(cyclopropylcarbonyl)amino]acetic acid | N-Cyclopropylcarbonylglycine | Z85887287 | SCHEMBL1653856 | AKOS000130476 | EN300-36522 | Cyclopropylcarbonylglycine | 2-(Cyclopropa

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488183359
• Canonical Smiles: C1CC1C(=O)NCC(=O)O
• IUPAC Name: 2-(cyclopropanecarbonylamino)acetic acid
• InChIKey: NDLLIOPAEOBFKZ-UHFFFAOYSA-N
• INCHI: 1S/C6H9NO3/c8-5(9)3-7-6(10)4-1-2-4/h4H,1-3H2,(H,7,10)(H,8,9)
• Isomeric SMILES: C1CC1C(=O)NCC(=O)O
• WGK Germany: 3
• Molecular Weight: 143.14
• Reaxy-Rn: 2087915
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2087915&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Cyclopropanecarboxylic acids and derivatives Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - Cyclopropanecarboxylic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• 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

• Refractive Index: n20D1.54 (Predicted)
• Boil Point(°C): ~434.4° C at 760 mmHg (Predicted)
• Melt Point(°C): 123.61° C (Predicted)
• Molecular Weight: 143.140 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 143.058 Da
• Monoisotopic Mass: 143.058 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 162.000
• 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