tert-Butyl 3-(aminomethyl)benzoate - ≥95% , CAS No.102638-45-9

CAS: 102638-45-9 Cat. No.: T586181 Molecular Weight: 207.27 EC Number: 692-279-6 PubChem CID: 19851353

GRADE & PURITY ≥95%

Synonyms

AKOS010134685 | AMY36715 | AB6519 | tert-butyl3-(aminomethyl)benzoate | DTXSID10600616 | Benzoic acid, 3-(aminomethyl)-, 1,1-dimethylethyl ester | EN300-120029 | MFCD08275208 | CEA63845 | FT-0682374 | SY143830 | SCHEMBL4928282 | AS-5103 | tert-Butyl 3-ami

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS010134685 | AMY36715 | AB6519 | tert-butyl3-(aminomethyl)benzoate | DTXSID10600616 | Benzoic acid, 3-(aminomethyl)-, 1, 1-dimethylethyl ester | EN300-120029 | MFCD08275208 | CEA63845 | FT-0682374 | SY143830 | SCHEMBL4928282 | AS-5103 | tert-Butyl 3-ami

Specifications & Purity

≥95%

Storage

Protected from light, 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

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)C1=CC=CC(=C1)CN
• IUPAC Name: tert-butyl 3-(aminomethyl)benzoate
• InChIKey: HALKLPHYNWBHPB-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h4-7H,8,13H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)C1=CC=CC(=C1)CN
• PubChem CID: 19851353
• Molecular Weight: 207.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines Carboxylic acid esters Amino acids and derivatives Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 207.270 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 207.126 Da
• Monoisotopic Mass: 207.126 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 220.000
• 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