4-(Boc-aminomethyl-phenyl)-methanol - ≥97% , CAS No.123986-64-1

CAS: 123986-64-1 Cat. No.: B166660 Peso molecular: 237.29 Número EC: 640-953-5

GRADE & PURITY ≥97%

Synonyms

A805181 | (4-HYDROXYMETHYL-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER | (4-HYDROXYMETHYLbenzyl)carbaMIC ACID TERT-BUTYL ESTER | 4-(Boc-aminomethyl-phenyl)-methanol, AldrichCPR | KUEPOWVQABAWRK-UHFFFAOYSA-N | N-BOC-4-(HYDROXYMETHYL)BENZYLAMINE | AMY23988 | BP-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A805181 | (4-HYDROXYMETHYL-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER | (4-HYDROXYMETHYLbenzyl)carbaMIC ACID TERT-BUTYL ESTER | 4-(Boc-aminomethyl-phenyl)-methanol, AldrichCPR | KUEPOWVQABAWRK-UHFFFAOYSA-N | N-BOC-4-(HYDROXYMETHYL)BENZYLAMINE | AMY23988 | BP-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NCC1=CC=C(C=C1)CO
• IUPAC Name: tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
• InChIKey: KUEPOWVQABAWRK-UHFFFAOYSA-N
• INCHI: 1S/C13H19NO3/c1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10/h4-7,15H,8-9H2,1-3H3,(H,14,16)
• Isómeros SMILES: CC(C)(C)OC(=O)NCC1=CC=C(C=C1)CO
• Peso molecular: 237.29
• Reaxy-Rn: 7761817
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7761817&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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

Propiedades químicas y físicas

• Peso molecular: 237.290 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 237.136 Da
• Monoisotopic Mass: 237.136 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 240.000
• 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