1-(5-bromopyrimidin-2-yl)pyrrolidin-3-ol

• ChemBase ID: 293937
• Molecular Formular: C8H10BrN3O
• Molecular Mass: 244.0885
• Monoisotopic Mass: 243.00072396
• SMILES: OC1CN(c2ncc(Br)cn2)CC1
• Canonical SMILES: OC1CCN(C1)c1ncc(cn1)Br
• InChI: InChI=1S/C8H10BrN3O/c9-6-3-10-8(11-4-6)12-2-1-7(13)5-12/h3-4,7,13H,1-2,5H2
• InChIKey: FPQPRAGSEHHYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyrimidin-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(5-bromopyrimidin-2-yl)pyrrolidin-3-ol
• Synonyms: 1-(5-Bromopyrimidin-2-yl)-3-pyrrolidinol

Database IDs

• CAS Number: 914347-70-9
• MDL Number: MFCD08460364
• PubChem SID: 180679468
• PubChem CID: 44558606

CALCULATED PROPERTIES

• Acid pKa: 14.827073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.863229
• LogD (pH = 7.4): 0.8634154
• Log P: 0.8634178
• Molar Refractivity: 53.5786 cm^3
• Polarizability: 19.902126 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%