3-[(6-chloropyrazin-2-yl)oxy]propan-1-ol

• ChemBase ID: 269481
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: n1c(Cl)cncc1OCCCO
• Canonical SMILES: OCCCOc1cncc(n1)Cl
• InChI: InChI=1S/C7H9ClN2O2/c8-6-4-9-5-7(10-6)12-3-1-2-11/h4-5,11H,1-3H2
• InChIKey: RVFUQQKHBUNKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloropyrazin-2-yl)oxy]propan-1-ol
• IUPAC Traditional name: 3-[(6-chloropyrazin-2-yl)oxy]propan-1-ol
• Synonyms: 3-[(6-chloropyrazin-2-yl)oxy]propan-1-ol

Database IDs

• MDL Number: MFCD11104345
• PubChem SID: 164325391
• PubChem CID: 43152136

CALCULATED PROPERTIES

• Acid pKa: 15.898654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16876648
• LogD (pH = 7.4): 0.1687668
• Log P: 0.16876681
• Molar Refractivity: 45.5447 cm^3
• Polarizability: 17.41394 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.885

Product Information

• Purity: 95%