1-methylpiperidin-4-ol

• ChemBase ID: 91299
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1(CCC(CC1)O)C
• Canonical SMILES: CN1CCC(CC1)O
• InChI: InChI=1S/C6H13NO/c1-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3
• InChIKey: BAUWRHPMUVYFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-piperidinol, 1-methyl-
• Synonyms: 1-Methylpiperidin-4-ol; 4-Hydroxy-1-methylpiperidine 98%; 4-Hydroxy-1-methylpiperidine; 1-Methyl-4-piperidinol; 4-Hydroxy-1-methylpiperidine; N-Methyl-4-piperidinol; 1-methylpiperidin-4-ol; 1-Methyl-4-piperidinol; 4-HYDROXY-N-METHYLPIPERIDINE; N-Methyl-4-piperidinol; 4-羟基-1-甲基哌啶; 1-甲基-4-哌啶醇; 4-羟基-1-甲基哌啶; N-甲基-4-哌啶醇

Database IDs

• CAS Number: 106-52-5
• EC Number: 203-406-8
• MDL Number: MFCD00006500
• Beilstein Number: 103024
• PubChem SID: 162078003; 24895629
• PubChem CID: 66048

CALCULATED PROPERTIES

• Acid pKa: 15.179322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7040055
• LogD (pH = 7.4): -2.1214104
• Log P: -0.49177095
• Molar Refractivity: 33.7124 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-30°C; 29-31 °C(lit.); 29-31°C
• Boiling Point: 198-200°C; 198-200°C; 200 °C(lit.)
• Flash Point: 112 °C; 112°C; 233.6 °F; 87°C(188°F)
• Density: 0.98
• Refractive Index: 1.4790; n20/D 1.4775(lit.)

Safety Information

• Storage Warning: Hygroscopic; Irritant/Air Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38-41
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H13NO

DETAILS

MP Biomedicals - 05213637

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H42206

Packaging
100 g in glass bottle
Application
Reactant for:
• Optimization of Novobiocin scaffold to product antitumor agents1
• Substitution about the rigidifying ring for histamine H4 receptor antagonist synthesis2Reactant for synthesis of:
• CaMKII inhibitors3
• VEGFR and FGFR kinase inhibitors4
• Phosphoinositide-3-kinase inhibitors5
• Protein lysine methyltransferase G9a inhibitors6