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

• ChemBase ID: 83431
• Molecular Formular: C4H7N5
• Molecular Mass: 125.13188
• Monoisotopic Mass: 125.07014525
• SMILES: n1c(nc(nc1N)C)N
• Canonical SMILES: Cc1nc(N)nc(n1)N
• InChI: InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)
• InChIKey: NJYZCEFQAIUHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3,5-triazine-2,4-diamine
• IUPAC Systematic name: 6-Methyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: acetoguanamine
• Synonyms: OtherNamesb = Diamino-6-methyl-1,3,5-triazine; Acetoguanamine; 2,4-Diamino-6-methyl-s-triazine; 2,4-Diamino-6-methyl-1,3,5-triazine; 6-methyl-1,3,5-triazine-2,4-diamine; 2,4-Diamino-6-methyl-1,3,5-triazine; Acetoguanamine; 6-Methyl-1,3,5-triazine-2,4-diamine; 2,4-二氨基-6-甲基-1,3,5-三嗪; 2,4-二氨基-6-甲基-1,3,5-三嗪; 甲基胍胺; 6-甲基-1,3,5-三嗪-2,4-二胺

Database IDs

• CAS Number: 542-02-9
• EC Number: 208-796-3
• MDL Number: MFCD00023192
• Beilstein Number: 118348
• PubChem SID: 24865489; 162070549
• PubChem CID: 10949
• Chemspider ID: 10485
• Wikipedia Title: Acetoguanamine

CALCULATED PROPERTIES

• Acid pKa: 15.823793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5827866
• LogD (pH = 7.4): -0.19803125
• Log P: 0.0014607827
• Molar Refractivity: 36.4388 cm^3
• Polarizability: 11.756088 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White, opaque crystals
• Melting Point: 274 - 276°C; 274-276 °C(lit.); ca 280°C dec.
• Flash Point: 252 °C
• Density: 1.391 g cm^-3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; 26-37; S26, S36
• TSCA Listed: 是
• GHS Pictograms: GHS exclamation mark; GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  1

  1

  0
• GHS Hazard statements: 315, 319, 335; H315-H319-H335
• GHS Precautionary statements: 261, 305+351+338; P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C4H7N5

DETAILS

Sigma Aldrich - 407801

Packaging
100 g in poly bottle