1-(4-chloropyridin-3-yl)-2-methylpropan-1-ol

• ChemBase ID: 42873
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(C(C(C)C)O)c(Cl)ccnc1
• Canonical SMILES: OC(c1cnccc1Cl)C(C)C
• InChI: InChI=1S/C9H12ClNO/c1-6(2)9(12)7-5-11-4-3-8(7)10/h3-6,9,12H,1-2H3
• InChIKey: DXWYOYHEMLOWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloropyridin-3-yl)-2-methylpropan-1-ol
• IUPAC Traditional name: 1-(4-chloropyridin-3-yl)-2-methylpropan-1-ol
• Synonyms: 1-(4-Chloro-3-pyridinyl)-2-methyl-1-propanol

Database IDs

• MDL Number: MFCD12025832
• PubChem SID: 162047636
• PubChem CID: 45588213

CALCULATED PROPERTIES

• Acid pKa: 13.797487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8903258
• LogD (pH = 7.4): 1.896262
• Log P: 1.8963386
• Molar Refractivity: 48.9362 cm^3
• Polarizability: 19.291113 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%