3-Amino-5-methoxyisonicotinonitrile - ≥95% , CAS No.1045855-60-4

CAS: 1045855-60-4 Cat. No.: A165620 Molecular Weight: 149.15 PubChem CID: 45361748

GRADE & PURITY ≥95%

Synonyms

AKOS006308936 | VRB85560 | 3-Amino-5-methoxyisonicotinonitrile, AldrichCPR | 3-amino-5-methoxypyridine-4-carbonitrile | MFCD11052851 | FT-0707537 | 3-Amino-5-methoxyisonicotinonitrile | AMY17648 | 3-azanyl-5-methoxy-pyridine-4-carbonitrile | DTXSID8067012

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS006308936 | VRB85560 | 3-Amino-5-methoxyisonicotinonitrile, AldrichCPR | 3-amino-5-methoxypyridine-4-carbonitrile | MFCD11052851 | FT-0707537 | 3-Amino-5-methoxyisonicotinonitrile | AMY17648 | 3-azanyl-5-methoxy-pyridine-4-carbonitrile | DTXSID8067012

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201174
• Canonical Smiles: COC1=C(C(=CN=C1)N)C#N
• IUPAC Name: 3-amino-5-methoxypyridine-4-carbonitrile
• InChIKey: VDKZMDHIFBJGQD-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3O/c1-11-7-4-10-3-6(9)5(7)2-8/h3-4H,9H2,1H3
• Isomeric SMILES: COC1=C(C(=CN=C1)N)C#N
• WGK Germany: 3
• PubChem CID: 45361748
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 149.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Aminopyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Aminopyridines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyridines and derivatives
• Alternative Parents: Alkyl aryl ethers Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Aminopyridine - Heteroaromatic compound - Ether - Carbonitrile - Azacycle - Nitrile - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
• 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: 149.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 149.059 Da
• Monoisotopic Mass: 149.059 Da
• Topological Polar Surface Area: 71.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 174.000
• 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