methyl 4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 71431
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: N1(C(=O)OC)CCC(CC1)O
• Canonical SMILES: COC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C7H13NO3/c1-11-7(10)8-4-2-6(9)3-5-8/h6,9H,2-5H2,1H3
• InChIKey: AACMIVJLZDJLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: methyl 4-hydroxypiperidine-1-carboxylate
• Synonyms: Methyl 4-hydroxypiperidine-1-carboxyl; methyl 4-hydroxypiperidine-1-carboxylate

Database IDs

• CAS Number: 75250-52-1
• MDL Number: MFCD12181166
• PubChem SID: 162037021
• PubChem CID: 12654990

CALCULATED PROPERTIES

• Acid pKa: 15.177349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6455855
• LogD (pH = 7.4): -0.6455855
• Log P: -0.6455855
• Molar Refractivity: 39.6072 cm^3
• Polarizability: 15.491279 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): -0.456

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%; 95%