4-phenylpyrimidin-2-amine

• ChemBase ID: 53830
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: n1c(nc(cc1)c1ccccc1)N
• Canonical SMILES: Nc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C10H9N3/c11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)
• InChIKey: DMEGQEWPMXDRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpyrimidin-2-amine
• IUPAC Traditional name: 4-phenylpyrimidin-2-amine
• Synonyms: 2-Amino-4-phenylpyrimidine; 4-Phenylpyrimidin-2-amine; 4-phenylpyrimidin-2-amine; 4-phenyl-2-pyrimidinamine; 2-Amino-4-phenylpyrimidine; 4-苯基嘧啶-2-胺; 2-氨基-4-苯基嘧啶

Database IDs

• CAS Number: 2305-87-5
• MDL Number: MFCD00094706
• PubChem SID: 162058593
• PubChem CID: 598777

CALCULATED PROPERTIES

• Acid pKa: 16.540277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.914799
• LogD (pH = 7.4): 1.9324412
• Log P: 1.9326712
• Molar Refractivity: 52.1329 cm^3
• Polarizability: 20.677683 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C; 162-164 °C
• Hydrophobicity(logP): 1.774

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 700002

Packaging
1 g in glass bottle