dimethyl-1,2,4-triazin-3-amine

• ChemBase ID: 60346
• Molecular Formular: C5H8N4
• Molecular Mass: 124.14382
• Monoisotopic Mass: 124.07489628
• SMILES: n1c(nnc(c1C)C)N
• Canonical SMILES: Nc1nnc(c(n1)C)C
• InChI: InChI=1S/C5H8N4/c1-3-4(2)8-9-5(6)7-3/h1-2H3,(H2,6,7,9)
• InChIKey: UIKGLXJNZXSPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2,4-triazin-3-amine
• IUPAC Traditional name: dimethyl-1,2,4-triazin-3-amine
• Synonyms: 3-AMINO-5,6-DIMETHYL-1,2,4-TRIAZINE; 5,6-Dimethyl-1,2,4-triazin-3-amine; 3-Amino-5,6-dimethyl-1,2,4-triazine; 3-氨基-5,6-二甲基-1,2,4-三嗪

Database IDs

• CAS Number: 17584-12-2
• EC Number: 241-552-4
• MDL Number: MFCD00006460
• Beilstein Number: 118790
• PubChem SID: 24848109; 162026087
• PubChem CID: 87163

CALCULATED PROPERTIES

• Acid pKa: 15.349599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8225343
• LogD (pH = 7.4): -0.8174987
• Log P: -0.8174341
• Molar Refractivity: 36.415 cm^3
• Polarizability: 12.354596 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212 °C(lit.); 210-212°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: XY3177100
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H8N4

DETAILS

MP Biomedicals - 05220146

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 133469

Packaging
25 g in glass bottle