benzyl N-[(2S)-2,3-dihydroxypropyl]carbamate - ≥97% , CAS No.135582-93-3

CAS: 135582-93-3 Cat. No.: B635571 Molecular Weight: 225.24 PubChem CID: 11310670

GRADE & PURITY ≥97%

Synonyms

SCHEMBL1568538 | Benzyln-[(2s)-2,3-dihydroxypropyl]carbamate | benzyl N-[(2S)-2,3-dihydroxypropyl]carbamate | EN300-7329410 | Phenylmethyl N-[(2S)-2,3-dihydroxypropyl]carbamate | (S)-2,3-Dihydroxy-1-propylcarbamate benzyl ester | (S)-Benzyl (2,3-dihydroxy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1568538 | Benzyln-[(2s)-2, 3-dihydroxypropyl]carbamate | benzyl N-[(2S)-2, 3-dihydroxypropyl]carbamate | EN300-7329410 | Phenylmethyl N-[(2S)-2, 3-dihydroxypropyl]carbamate | (S)-2, 3-Dihydroxy-1-propylcarbamate benzyl ester | (S)-Benzyl (2, 3-dihydroxy

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC(=O)NCC(CO)O
• IUPAC Name: benzyl N-[(2S)-2,3-dihydroxypropyl]carbamate
• InChIKey: DAMJAHUBTRVKPI-JTQLQIEISA-N
• INCHI: 1S/C11H15NO4/c13-7-10(14)6-12-11(15)16-8-9-4-2-1-3-5-9/h1-5,10,13-14H,6-8H2,(H,12,15)/t10-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)NC[C@@H](CO)O
• Alternate CAS: 135582-93-3
• PubChem CID: 11310670
• Molecular Weight: 225.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Carbamate esters Secondary alcohols 1,2-diols Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Carbamic acid ester - Secondary alcohol - 1,2-diol - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: 225.240 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 225.1 Da
• Monoisotopic Mass: 225.1 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 204.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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