Acetoguanamine - ≥98% , CAS No.542-02-9

CAS: 542-02-9 Cat. No.: A106445 Formula: C₄H₇N₅ Molecular Weight: 125.13 Beilstein Registry Number: 118348 EC Number: 208-796-3

GRADE & PURITY ≥98%

Synonyms

D0583 | 2,4-Diamino-6-methyl-1,3,5-triazine | DTXCID909186 | NSC 257 | SCHEMBL36733 | NSC257 | NSC-257 | 6-Methyl-1,3,5-triazine-2,4-diamine # | DIAMINO-6-METHYL-1,3,5-TRIAZINE, 2,4- | NCGC00248942-01 | Acetoguanamine | Q4673271 | AX41T8ULB3 | 1,3,5-Triaz

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

D0583 | 2,4-Diamino-6-methyl-1,3,5-triazine | DTXCID909186 | NSC 257 | SCHEMBL36733 | NSC257 | NSC-257 | 6-Methyl-1,3,5-triazine-2,4-diamine # | DIAMINO-6-METHYL-1,3,5-TRIAZINE, 2,4- | NCGC00248942-01 | Acetoguanamine | Q4673271 | AX41T8ULB3 | 1,3,5-Triaz

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488181229

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181229

Canonical Smiles

CC1=NC(=NC(=N1)N)N

IUPAC Name

6-methyl-1,3,5-triazine-2,4-diamine

InChIKey

NJYZCEFQAIUHSD-UHFFFAOYSA-N

INCHI

1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)

Isomeric SMILES

CC1=NC(=NC(=N1)N)N

WGK Germany

2

Molecular Weight

125.13

Beilstein

118348

Reaxy-Rn

118348

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118348&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazine-2,4-diamines
• Alternative Parents: 1,3,5-triazines Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-diamine-s-triazine - 1,3,5-triazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
• External Descriptors: diamino-1,3,5-triazine

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

• Melt Point(°C): 274-276°C
• Molecular Weight: 125.130 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 125.07 Da
• Monoisotopic Mass: 125.07 Da
• Topological Polar Surface Area: 90.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 85.000
• 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