4-(2-bromophenyl)pyrimidin-2-amine

• ChemBase ID: 297275
• Molecular Formular: C10H8BrN3
• Molecular Mass: 250.09462
• Monoisotopic Mass: 248.99015927
• SMILES: c1ccc(c(c1)c1ccnc(n1)N)Br
• Canonical SMILES: Nc1nccc(n1)c1ccccc1Br
• InChI: InChI=1S/C10H8BrN3/c11-8-4-2-1-3-7(8)9-5-6-13-10(12)14-9/h1-6H,(H2,12,13,14)
• InChIKey: ZCMWKKYYDONJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromophenyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(2-bromophenyl)pyrimidin-2-amine
• Synonyms: 4-(2-Bromophenyl)-2-pyrimidinylamine; 2-Amino-4-(2-bromophenyl)pyrimidine

Database IDs

• MDL Number: MFCD07381905
• PubChem SID: 180682806
• PubChem CID: 53426180

CALCULATED PROPERTIES

• Acid pKa: 16.502146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6923616
• LogD (pH = 7.4): 2.7013085
• Log P: 2.701424
• Molar Refractivity: 59.7557 cm^3
• Polarizability: 23.327621 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%