4-bromo-N-cyclopentylpyrimidin-2-amine

• ChemBase ID: 69212
• Molecular Formular: C9H12BrN3
• Molecular Mass: 242.11568
• Monoisotopic Mass: 241.0214594
• SMILES: N(C1CCCC1)c1nc(ccn1)Br
• Canonical SMILES: Brc1ccnc(n1)NC1CCCC1
• InChI: InChI=1S/C9H12BrN3/c10-8-5-6-11-9(13-8)12-7-3-1-2-4-7/h5-7H,1-4H2,(H,11,12,13)
• InChIKey: KRYKNKFLOGYGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclopentylpyrimidin-2-amine
• IUPAC Traditional name: 4-bromo-N-cyclopentylpyrimidin-2-amine
• Synonyms: (4-Bromopyrimidin-2-yl)cyclopentylamine

Database IDs

• CAS Number: 1269291-43-1
• MDL Number: MFCD18782885
• PubChem SID: 162034941
• PubChem CID: 56763805

CALCULATED PROPERTIES

• Acid pKa: 14.908579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5295541
• LogD (pH = 7.4): 2.530267
• Log P: 2.530276
• Molar Refractivity: 57.7403 cm^3
• Polarizability: 21.047913 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%