1,2,4-triazin-3-amine

• ChemBase ID: 78160
• Molecular Formular: C3H4N4
• Molecular Mass: 96.09066
• Monoisotopic Mass: 96.04359615
• SMILES: n1c(nncc1)N
• Canonical SMILES: Nc1nccnn1
• InChI: InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)
• InChIKey: MJIWQHRXSLOUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-triazin-3-amine
• IUPAC Traditional name: 3-amino-1,2,4-triazine
• Synonyms: 3-AMINO-1,2,4-TRIAZINE; 3-Amino-1,2,4-triazine; 1,2,4-triazin-3-amine; 1,2,4-Triazin-3-amine; 3-Amino-1,2,4-triazine 97%; 3-氨基-1,2,4-三嗪

Database IDs

• CAS Number: 1120-99-6
• EC Number: 214-324-7
• MDL Number: MFCD00006459
• PubChem SID: 24846419; 162042975
• PubChem CID: 70715

CALCULATED PROPERTIES

• Acid pKa: 14.431144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.080227
• LogD (pH = 7.4): -1.0801752
• Log P: -1.0801744
• Molar Refractivity: 27.232 cm^3
• Polarizability: 8.851675 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-177 °C(lit.); 174-177°C
• Partition Coefficient: -0.34147

Safety Information

• Storage Warning: Irritant
• RTECS: XY2969000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37/39; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C3H4N4

DETAILS

MP Biomedicals - 05223324

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 100625

Packaging
10, 50 g in poly bottle