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

• ChemBase ID: 48649
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: N1(c2ncc(cc2)Br)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccc(cn1)Br
• InChI: InChI=1S/C9H11BrN2O/c10-7-1-2-9(11-5-7)12-4-3-8(13)6-12/h1-2,5,8,13H,3-4,6H2
• InChIKey: SXRFQXQWZRXLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(5-bromopyridin-2-yl)pyrrolidin-3-ol
• Synonyms: 1-(5-Bromo-2-pyridinyl)-3-pyrrolidinol

Database IDs

• MDL Number: MFCD12033451
• PubChem SID: 162053412
• PubChem CID: 45788748

CALCULATED PROPERTIES

• Acid pKa: 14.829908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4318016
• LogD (pH = 7.4): 1.4842134
• Log P: 1.4849273
• Molar Refractivity: 55.1249 cm^3
• Polarizability: 20.696434 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false