2-benzyl-2,6-diazaspiro[3.3]heptane; oxalic acid - ≥97% , CAS No.1394840-24-4

CAS: 1394840-24-4 Cat. No.: B628888 Molecular Weight: 278.3 PubChem CID: 56924564

GRADE & PURITY ≥97%

Synonyms

2-BENZYL-2,6-DIAZASPIRO[3.3]HEPTANE; OXALIC ACID | 2-BENZYL-2,6-DIAZASPIRO[3.3]HEPTANE oxalate salt | P17698 | 2,6-Diazaspiro[3.3]heptane, 2-(phenylmethyl)-, ethanedioate (1:1) | SB19989 | 2-benzyl-2,6-diazaspiro[3.3]heptane;oxalic acid | 2-BENZYL-2,6-DIA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-BENZYL-2, 6-DIAZASPIRO[3.3]HEPTANE; OXALIC ACID | 2-BENZYL-2, 6-DIAZASPIRO[3.3]HEPTANE oxalate salt | P17698 | 2, 6-Diazaspiro[3.3]heptane, 2-(phenylmethyl)-, ethanedioate (1:1) | SB19989 | 2-benzyl-2, 6-diazaspiro[3.3]heptane;oxalic acid | 2-BENZYL-2, 6-DIA

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2(CN1)CN(C2)CC3=CC=CC=C3.C(=O)(C(=O)O)O
• IUPAC Name: 2-benzyl-2,6-diazaspiro[3.3]heptane;oxalic acid
• InChIKey: DOBOTFSJYCPDOS-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2.C2H2O4/c1-2-4-11(5-3-1)6-14-9-12(10-14)7-13-8-12;3-1(4)2(5)6/h1-5,13H,6-10H2;(H,3,4)(H,5,6)
• Isomeric SMILES: C1C2(CN1)CN(C2)CC3=CC=CC=C3.C(=O)(C(=O)O)O
• Alternate CAS: 1523606-27-0
• PubChem CID: 56924564
• Molecular Weight: 278.3

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 Aralkylamines Dicarboxylic acids and derivatives Trialkylamines Azetidines Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Dicarboxylic acid or derivatives - Azetidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Secondary amine - Carboxylic acid - Secondary aliphatic amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic 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

• Molecular Weight: 278.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 278.127 Da
• Monoisotopic Mass: 278.127 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 268.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

XLogP3