5-phenylpyrazin-2-amine

• ChemBase ID: 58853
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: c1(cnc(cn1)c1ccccc1)N
• Canonical SMILES: Nc1cnc(cn1)c1ccccc1
• InChI: InChI=1S/C10H9N3/c11-10-7-12-9(6-13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,13)
• InChIKey: KJAKXVBZQBPPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpyrazin-2-amine
• IUPAC Traditional name: 5-phenylpyrazin-2-amine
• Synonyms: 2-Amino-5-phenylpyrazine; 5-Phenylpyrazin-2-amine; 2-Amino-5-phenylpyrazine

Database IDs

• CAS Number: 13535-13-2
• MDL Number: MFCD01646266
• PubChem SID: 162063616
• PubChem CID: 598734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3363813
• LogD (pH = 7.4): 1.3365066
• Log P: 1.3365083
• Molar Refractivity: 51.5223 cm^3
• Polarizability: 20.673574 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-148 °C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38-43
• Safety Statements: 22-24/25-26-36/37-39-51
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H319
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H9N3

DETAILS

Sigma Aldrich - 728926

Packaging
1 g in glass bottle