N-Benzyloxycarbonyl-D-alaninol - ≥98% , CAS No.61425-27-2

CAS: 61425-27-2 Cat. No.: B123476 Molecular Weight: 209.24

GRADE & PURITY ≥98%

Synonyms

Pentanedioic acid, 3-methyl-3-phenyl- | Z-D-Ala-ol | (R)-2-Benzyloxycarbonylaminopropanol | CHEBI:141217 | 3,3-dimethyl glutaric anhydride | benzyl [(1R)-2-hydroxy-1-methylethyl]carbamate | AFPHMHSLDRPUSM-SECBINFHSA-N | (R)-2-(Cbz-amino)-1-propanol | SCHE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Pentanedioic acid, 3-methyl-3-phenyl- | Z-D-Ala-ol | (R)-2-Benzyloxycarbonylaminopropanol | CHEBI:141217 | 3, 3-dimethyl glutaric anhydride | benzyl [(1R)-2-hydroxy-1-methylethyl]carbamate | AFPHMHSLDRPUSM-SECBINFHSA-N | (R)-2-(Cbz-amino)-1-propanol | SCHE

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764407
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764407
• Canonical Smiles: CC(CO)NC(=O)OCC1=CC=CC=C1
• IUPAC Name: benzyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
• InChIKey: AFPHMHSLDRPUSM-SECBINFHSA-N
• INCHI: 1S/C11H15NO3/c1-9(7-13)12-11(14)15-8-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,12,14)/t9-/m1/s1
• Isomeric SMILES: C[C@H](CO)NC(=O)OCC1=CC=CC=C1
• WGK Germany: 3
• Molecular Weight: 209.24
• Reaxy-Rn: 2454550
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2454550&ln=

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 Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Carbamic acid ester - 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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 82-84°C
• Molecular Weight: 209.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 209.105 Da
• Monoisotopic Mass: 209.105 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 190.000
• 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