Propranolol mustard , CAS No.73631-12-6

CAS: 73631-12-6 Cat. No.: P1314166 PubChem CID: 155799

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Specifications

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Nomi e identificatori

• Sorrisi canonici: C1=CC=C2C(=C1)C=CC=C2OCC(CN(CCCl)CCCl)O
• IUPAC Name: 1-[bis(2-chloroethyl)amino]-3-naphthalen-1-yloxypropan-2-ol
• InChIKey: URWCLWXLBSIIII-UHFFFAOYSA-N
• INCHI: 1S/C17H21Cl2NO2/c18-8-10-20(11-9-19)12-15(21)13-22-17-7-3-5-14-4-1-2-6-16(14)17/h1-7,15,21H,8-13H2
• Isomeri SMILES: C1=CC=C2C(=C1)C=CC=C2OCC(CN(CCCl)CCCl)O
• CAS alternativo: 73631-12-6
• PubChem CID: 155799
• Termini MeSH: 1-(1-naphthyloxy)-3-(bis(2-chloroethyl)amino)-2-propanol;propranolol mustard

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Nitrogen mustard compounds Alkyl aryl ethers Trialkylamines Secondary alcohols 1,2-aminoalcohols Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Nitrogen mustard - Alkyl aryl ether - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Ether - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Alkyl halide - Alkyl chloride - Organic oxygen compound - Alcohol - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 342.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 341.095 Da
• Monoisotopic Mass: 341.095 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 22
• 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

Domande frequenti

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 73631-12-6. InChIKey URWCLWXLBSIIII-UHFFFAOYSA-N.