2-bromopyrimidin-5-amine

• ChemBase ID: 67043
• Molecular Formular: C4H4BrN3
• Molecular Mass: 173.99866
• Monoisotopic Mass: 172.95885914
• SMILES: c1(ncc(cn1)N)Br
• Canonical SMILES: Nc1cnc(nc1)Br
• InChI: InChI=1S/C4H4BrN3/c5-4-7-1-3(6)2-8-4/h1-2H,6H2
• InChIKey: BTXWPEMYVHUOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyrimidin-5-amine
• IUPAC Traditional name: 2-bromopyrimidin-5-amine
• Synonyms: 5-Amino-2-bromopyrimidine

Database IDs

• CAS Number: 56621-91-1
• MDL Number: MFCD07778608
• PubChem SID: 162032779
• PubChem CID: 12215994

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27941248
• LogD (pH = 7.4): 0.27941263
• Log P: 0.27941263
• Molar Refractivity: 35.5202 cm^3
• Polarizability: 12.790598 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%