1,1-Dimethylethyl N-(2-(1-hydroxyethyl)-3-methoxyphenyl)carbamate - ≥95% , CAS No.380225-70-7

CAS: 380225-70-7 Cat. No.: D1232430 Molecular Weight: 267.32

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C1=C(C=CC=C1OC)NC(=O)OC(C)(C)C)O
• IUPAC Name: tert-butyl N-[2-(1-hydroxyethyl)-3-methoxyphenyl]carbamate
• InChIKey: DXJQWCAYCRAIQP-UHFFFAOYSA-N
• INCHI: 1S/C14H21NO4/c1-9(16)12-10(7-6-8-11(12)18-5)15-13(17)19-14(2,3)4/h6-9,16H,1-5H3,(H,15,17)
• Molecular Weight: 267.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Carbamate esters Secondary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Carbamic acid ester - Secondary alcohol - Ether - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Alcohol - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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

• Molecular Weight: 267.320 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 267.147 Da
• Monoisotopic Mass: 267.147 Da
• Topological Polar Surface Area: 67.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1