1-(6-chloropyrazin-2-yl)pyrrolidin-3-ol

• ChemBase ID: 48403
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: N1(c2nc(Cl)cnc2)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1cncc(n1)Cl
• InChI: InChI=1S/C8H10ClN3O/c9-7-3-10-4-8(11-7)12-2-1-6(13)5-12/h3-4,6,13H,1-2,5H2
• InChIKey: XEFKCMOGRCBXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyrazin-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(6-chloropyrazin-2-yl)pyrrolidin-3-ol
• Synonyms: 1-(6-Chloro-2-pyrazinyl)-3-pyrrolidinol; 1-(6-chloropyrazin-2-yl)pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD09879058
• PubChem SID: 162053166
• PubChem CID: 53408184

CALCULATED PROPERTIES

• Acid pKa: 14.829832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32272184
• LogD (pH = 7.4): 0.322724
• Log P: 0.32272404
• Molar Refractivity: 51.2113 cm^3
• Polarizability: 18.95481 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 0.121

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%