3-methylpiperidin-3-ol

• ChemBase ID: 63855
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1CCCC(C)(O)C1
• Canonical SMILES: CC1(O)CCCNC1
• InChI: InChI=1S/C6H13NO/c1-6(8)3-2-4-7-5-6/h7-8H,2-5H2,1H3
• InChIKey: LLDKGUNKYFJNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpiperidin-3-ol
• IUPAC Traditional name: 3-methylpiperidin-3-ol
• Synonyms: 3-Methylpiperidin-3-ol

Database IDs

• CAS Number: 473730-88-0
• MDL Number: MFCD09864347
• PubChem SID: 162029594
• PubChem CID: 22496626

CALCULATED PROPERTIES

• Acid pKa: 14.69631
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3484547
• LogD (pH = 7.4): -2.550079
• Log P: -0.13683929
• Molar Refractivity: 32.8351 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.151

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%