Porphobilinogen - ≥97% , CAS No.487-90-1

CAS: 487-90-1 Cat. No.: P769937 Molecular Weight: 226.23 Beilstein Registry Number: 220051 EC Number: 207-666-3 PubChem CID: 1021

GRADE & PURITY ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O
• IUPAC Name: 3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
• InChIKey: QSHWIQZFGQKFMA-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)
• Isomeric SMILES: C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O
• WGK Germany: 3
• PubChem CID: 1021
• Molecular Weight: 226.23
• Beilstein: 220051

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Substituted pyrroles Dicarboxylic acids and derivatives Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Dicarboxylic acid or derivatives - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Carboxylic acid - Organoheterocyclic compound - Organopnictogen compound - Primary amine - Organooxygen compound - Primary aliphatic amine - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• External Descriptors: dicarboxylic acid - pyrroles - aralkylamino compound

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: 226.230 g/mol
• XLogP3: -3.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 226.095 Da
• Monoisotopic Mass: 226.095 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 270.000
• 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: 1