1-(13C)methylpiperidin-3-ol

• ChemBase ID: 135738
• Molecular Formular: C6H13NO
• Molecular Mass: 116.16617484
• Monoisotopic Mass: 116.10306888
• SMILES: [13CH3]N1CCCC(C1)O
• Canonical SMILES: [13CH3]N1CCCC(C1)O
• InChI: InChI=1S/C6H13NO/c1-7-4-2-3-6(8)5-7/h6,8H,2-5H2,1H3/i1+1
• InChIKey: UKANCZCEGQDKGF-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^1^3C)methylpiperidin-3-ol
• IUPAC Traditional name: 1-(^1^3C)methylpiperidin-3-ol
• Synonyms: 1-Methyl-13C,d3-3-piperidinol; N-Methyl-13C,d3-3-piperidinol; 1-甲基-13C,d3-3-哌啶醇; 3-羟基-N-甲基-13C,d3 哌啶

Database IDs

• CAS Number: 1215321-72-4
• MDL Number: MFCD12546063
• PubChem SID: 162230011
• PubChem CID: 71309399

CALCULATED PROPERTIES

• Acid pKa: 14.887095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3140895
• LogD (pH = 7.4): -1.8111246
• Log P: -0.03436801
• Molar Refractivity: 33.4916 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

• Boiling Point: 76-78 °C/11 mmHg
• Flash Point: 158 °F; 70 °C
• Density: 1.033 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 119.12 by atom % calculation
• Empirical Formula (Hill Notation): C513CH10D3NO

DETAILS

Sigma Aldrich - 707716

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.