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

• ChemBase ID: 139402
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: COc1ccc(cc1)c1nc(nc(n1)N)N
• Canonical SMILES: COc1ccc(cc1)c1nc(N)nc(n1)N
• InChI: InChI=1S/C10H11N5O/c1-16-7-4-2-6(3-5-7)8-13-9(11)15-10(12)14-8/h2-5H,1H3,(H4,11,12,13,14,15)
• InChIKey: WBDWTNWLWBQFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: 2,4-Diamino-6-(4-methoxyphenyl)-1,3,5-triazine; 2,4-二氨基-6-(4-甲氧苯基)-1,3,5-三嗪

Database IDs

• CAS Number: 30354-91-7
• MDL Number: MFCD00889678
• PubChem SID: 24881021; 162233650
• PubChem CID: 34921

CALCULATED PROPERTIES

• Acid pKa: 15.630565
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9390463
• LogD (pH = 7.4): 1.6261216
• Log P: 1.6487162
• Molar Refractivity: 73.6887 cm^3
• Polarizability: 22.719446 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-235 °C(lit.)

Safety Information

• RTECS: WY0775054
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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: 97%
• Empirical Formula (Hill Notation): C10H11N5O

DETAILS

Sigma Aldrich - 579939

Packaging
1 g in glass bottle