2-(hydroxymethyl)-2-methylpentyl isopropyl-carbamate - ≥95% , CAS No.25462-17-3

CAS: 25462-17-3 Cat. No.: H189091 Molecular Weight: 217.305

GRADE & PURITY ≥95%

Synonyms

CARISOPRODOL MONOCARBAMATE [USP IMPURITY] | AS-13358 | CARISOPRODOL IMPURITY A [EP IMPURITY] | DTXSID30885302 | thyl-2-methyl-pentyl ester | Isopropyl-carbamic acid 2-hydroxyme | 2-(Hydroxymethyl)-2-methylpentyl isopropylcarbamate | E79364 | Q-100327 | 2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CARISOPRODOL MONOCARBAMATE [USP IMPURITY] | AS-13358 | CARISOPRODOL IMPURITY A [EP IMPURITY] | DTXSID30885302 | thyl-2-methyl-pentyl ester | Isopropyl-carbamic acid 2-hydroxyme | 2-(Hydroxymethyl)-2-methylpentyl isopropylcarbamate | E79364 | Q-100327 | 2-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCC(C)(CO)COC(=O)NC(C)C
• IUPAC Name: [2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate
• InChIKey: CYKYMRWEPMUFSS-UHFFFAOYSA-N
• INCHI: 1S/C11H23NO3/c1-5-6-11(4,7-13)8-15-10(14)12-9(2)3/h9,13H,5-8H2,1-4H3,(H,12,14)
• Isomeric SMILES: CCCC(C)(CO)COC(=O)NC(C)C
• Molecular Weight: 217.305
• Reaxy-Rn: 1944785
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1944785&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 Carbamic acids and derivatives
            • Level7 Carbamate esters

• 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 - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Organic carbonic acids and derivatives Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic 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: 217.310 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 217.168 Da
• Monoisotopic Mass: 217.168 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 194.000
• 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