2-(3-bromophenyl)pyrimidin-4-amine

• ChemBase ID: 242330
• Molecular Formular: C10H8BrN3
• Molecular Mass: 250.09462
• Monoisotopic Mass: 248.99015927
• SMILES: n1c(c2cc(Br)ccc2)nccc1N
• Canonical SMILES: Brc1cccc(c1)c1nccc(n1)N
• InChI: InChI=1S/C10H8BrN3/c11-8-3-1-2-7(6-8)10-13-5-4-9(12)14-10/h1-6H,(H2,12,13,14)
• InChIKey: ZTHJJQXERQYAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(3-bromophenyl)pyrimidin-4-amine
• Synonyms: 2-(3-bromophenyl)pyrimidin-4-amine

Database IDs

• MDL Number: MFCD11043783
• PubChem SID: 164298240
• PubChem CID: 62190865

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6381662
• LogD (pH = 7.4): 3.007832
• Log P: 3.0154703
• Molar Refractivity: 70.7701 cm^3
• Polarizability: 22.681831 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.646

Product Information

• Purity: 95%