4-amino-3-methyl-6-phenyl-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 152830
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: Cc1nnc(c(=O)n1N)c1ccccc1
• Canonical SMILES: Cc1nnc(c(=O)n1N)c1ccccc1
• InChI: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
• InChIKey: VHCNQEUWZYOAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methyl-6-phenyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: metamitron
• Synonyms: 4-Amino-4,5-dihydro-3-methyl-6-phenyl-1,2,4-triazin-5-one; Metamitron; 4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5-one; 4-氨基-4,5-二氢-3-甲基-6-苯基-1,2,4-三嗪-5-酮; 苯嗪草酮; 4-氨基-3-甲基-6-苯基-1,2,4-三嗪-5-酮

Database IDs

• CAS Number: 41394-05-2
• EC Number: 255-349-3
• MDL Number: MFCD00055524
• Beilstein Number: 613129
• PubChem SID: 24879645; 24862233; 162246973
• PubChem CID: 38854

CALCULATED PROPERTIES

• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44360402
• LogD (pH = 7.4): 0.44442895
• Log P: 0.44443947
• Molar Refractivity: 56.6421 cm^3
• Polarizability: 21.042347 Å^3

PROPERTIES

Physical Property

• Melting Point: 165-170 °C; 167-170 °C(lit.)

Safety Information

• RTECS: XZ3015000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Impurities: ≤0.5% water (Karl Fischer)
• Empirical Formula (Hill Notation): C10H10N4O

DETAILS

Sigma Aldrich - 559806

Packaging
25 g in glass bottle

Sigma Aldrich - 36154

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH