N-Benzylglycine - ≥98% , CAS No.17136-36-6

CAS: 17136-36-6 Cat. No.: N131794 Molecular Weight: 165.19 Beilstein Registry Number: 2209788 EC Number: 241-194-9

GRADE & PURITY ≥98%

Synonyms

(N-BENZYLAMINO)ACETIC ACID | benzylglycine | DPA13KZ0SR | AM803326 | 1-Methyl-4-piperazinopiperidine | N-(Phenylmethyl)glycine | MFCD00190772 | Q27449843 | SR-01000579522 | AC-2979 | SB76749 | N -benzylglycine | AB01319804-02 | STR07545 | A18302 | N-Benzy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(N-BENZYLAMINO)ACETIC ACID | benzylglycine | DPA13KZ0SR | AM803326 | 1-Methyl-4-piperazinopiperidine | N-(Phenylmethyl)glycine | MFCD00190772 | Q27449843 | SR-01000579522 | AC-2979 | SB76749 | N -benzylglycine | AB01319804-02 | STR07545 | A18302 | N-Benzy

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186381
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186381
• Canonical Smiles: C1=CC=C(C=C1)CNCC(=O)O
• IUPAC Name: 2-(benzylamino)acetic acid
• InChIKey: KGSVNOLLROCJQM-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
• Isomeric SMILES: C1=CC=C(C=C1)CNCC(=O)O
• Molecular Weight: 165.19
• Beilstein: 2209788
• Reaxy-Rn: 2209788
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209788&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 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
• Direct Parent: Alpha amino acids
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds 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).
• 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)

PAM Tchem Peptidyl-glycine alpha-amidating monooxygenase (90 Activities)

Discover Target: PAM

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 210℃
• Molecular Weight: 165.190 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• 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

References

1. Hui He, Jingxuan Qiu, Haishuang Huang, Ying Guo, Haoyou Liu, Shen Hu, Jiaming Han, Yue Zhao, Peng Wang.  (2021)  Solubility Behavior and Synergistic Solvation Effects of N-Benzylglycine in Eleven Neat and One Binary Solvent Systems from 283.15 to 323.15 K.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.1c00050]