(5-bromopyrimidin-2-yl)methanamine

• ChemBase ID: 287849
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: NCc1ncc(Br)cn1
• Canonical SMILES: NCc1ncc(cn1)Br
• InChI: InChI=1S/C5H6BrN3/c6-4-2-8-5(1-7)9-3-4/h2-3H,1,7H2
• InChIKey: PGHBRKZCXZVOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromopyrimidin-2-yl)methanamine
• IUPAC Traditional name: (5-bromopyrimidin-2-yl)methanamine
• Synonyms: (5-Bromopyrimidin-2-yl)methanamine; 5-BROMO-2-PYRIMIDINEMETHANAMINE

Database IDs

• CAS Number: 1240783-02-1; 944905-50-4
• MDL Number: MFCD15071122
• PubChem SID: 180673380
• PubChem CID: 52987854

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.751723
• LogD (pH = 7.4): -0.06350731
• Log P: 0.41697532
• Molar Refractivity: 38.3292 cm^3
• Polarizability: 14.818543 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%