6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 77547
• Molecular Formular: C10H11N5
• Molecular Mass: 201.22784
• Monoisotopic Mass: 201.10144538
• SMILES: n1c(nc(nc1c1ccc(cc1)C)N)N
• Canonical SMILES: Cc1ccc(cc1)c1nc(N)nc(n1)N
• InChI: InChI=1S/C10H11N5/c1-6-2-4-7(5-3-6)8-13-9(11)15-10(12)14-8/h2-5H,1H3,(H4,11,12,13,14,15)
• InChIKey: DECZZKFYYMMMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 4'-methylbenzoguanamine
• Synonyms: 2,4-Diamino-6-(4-methylphenyl)-1,3,5-triazine; 2,4-Diamino-6-(4-methylphenyl)-1,3,5-triazine; 2,4-二氨基-6-(4-甲基苯基)-1,3,5-三嗪

Database IDs

• CAS Number: 19338-12-6
• MDL Number: MFCD00269392
• PubChem SID: 162042419; 24880997
• PubChem CID: 29542

CALCULATED PROPERTIES

• Acid pKa: 15.627755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6642026
• LogD (pH = 7.4): 2.323873
• Log P: 2.3446074
• Molar Refractivity: 72.2667 cm^3
• Polarizability: 21.95952 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-234°C; 239.5-243.5 °C(lit.); 239-244°C

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H11N5

DETAILS

Sigma Aldrich - 579521

Packaging
1 g in glass bottle