(4-Benzylpiperazin-2-yl)methanol - ≥95% , CAS No.85817-34-1

CAS: 85817-34-1 Cat. No.: B195355 Molecular Weight: 206.28 EC Number: 672-454-3

GRADE & PURITY ≥95%

Synonyms

PJMFGDYBTJEEDP-UHFFFAOYSA-N | (4-benzyl-piperazin-2-yl)-methanol, AldrichCPR | PB25383 | 1-benzyl-3-(hydroxymethyl)piperazine | SY106627 | AB12862 | FT-0687487 | FS-1275 | 4-benzyl-2-(hydroxymethyl)piperazine | 4-n-benzyl-2-hydroxymethyl piperazine | 4-(p

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

PJMFGDYBTJEEDP-UHFFFAOYSA-N | (4-benzyl-piperazin-2-yl)-methanol, AldrichCPR | PB25383 | 1-benzyl-3-(hydroxymethyl)piperazine | SY106627 | AB12862 | FT-0687487 | FS-1275 | 4-benzyl-2-(hydroxymethyl)piperazine | 4-n-benzyl-2-hydroxymethyl piperazine | 4-(p

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CC(N1)CO)CC2=CC=CC=C2
• IUPAC Name: (4-benzylpiperazin-2-yl)methanol
• InChIKey: PJMFGDYBTJEEDP-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O/c15-10-12-9-14(7-6-13-12)8-11-4-2-1-3-5-11/h1-5,12-13,15H,6-10H2
• Isomeric SMILES: C1CN(CC(N1)CO)CC2=CC=CC=C2
• Molecular Weight: 206.28
• Reaxy-Rn: 6633688
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6633688&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines N-alkylpiperazines Aralkylamines 1,3-aminoalcohols Trialkylamines 1,2-aminoalcohols Dialkylamines Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - 1,3-aminoalcohol - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Primary alcohol - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 206.280 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.142 Da
• Monoisotopic Mass: 206.142 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 180.000
• 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