(4-methylpiperidin-4-yl)methanol

• ChemBase ID: 287724
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: CC1(CO)CCNCC1
• Canonical SMILES: OCC1(C)CCNCC1
• InChI: InChI=1S/C7H15NO/c1-7(6-9)2-4-8-5-3-7/h8-9H,2-6H2,1H3
• InChIKey: XZYORTYWJFJBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylpiperidin-4-yl)methanol
• IUPAC Traditional name: (4-methylpiperidin-4-yl)methanol
• Synonyms: (4-Methylpiperidin-4-yl)methanol; (4-methyl-4-piperidinyl)methanol; 4-Hydroxymethyl-4-methylpiperidine

Database IDs

• CAS Number: 297172-16-8
• MDL Number: MFCD09991910
• PubChem SID: 180673255
• PubChem CID: 22507737

CALCULATED PROPERTIES

• Acid pKa: 15.114248
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2561119
• LogD (pH = 7.4): -2.5670927
• Log P: -0.03621728
• Molar Refractivity: 37.6338 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%