[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methanol

• ChemBase ID: 69695
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C(O)c1c(c(ccn1)OCCCOC)C
• Canonical SMILES: Cc1c(OCCCOC)ccnc1CO
• InChI: InChI=1S/C11H17NO3/c1-9-10(8-13)12-5-4-11(9)15-7-3-6-14-2/h4-5,13H,3,6-8H2,1-2H3
• InChIKey: OLBSXXZEMRBFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methanol
• IUPAC Traditional name: [4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methanol
• Synonyms: (4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methanol; 2-HydroxyMethyl-3-Methyl-4-(3-Methoxypropanoxyl)pyridine

Database IDs

• CAS Number: 118175-10-3
• MDL Number: MFCD08274729
• PubChem SID: 162035421
• PubChem CID: 10465749

CALCULATED PROPERTIES

• Acid pKa: 14.13899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53928053
• LogD (pH = 7.4): 0.37599537
• Log P: 0.43842986
• Molar Refractivity: 57.6081 cm^3
• Polarizability: 22.39671 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%