9H-fluoren-9-ylmethyl 3-oxopiperidine-1-carboxylate

• ChemBase ID: 52570
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: C1CCC(=O)CN1C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C1CCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H19NO3/c22-14-6-5-11-21(12-14)20(23)24-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,19H,5-6,11-13H2
• InChIKey: ZHMRQZFSADRNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl 3-oxopiperidine-1-carboxylate; (9H-fluoren-9-yl)methyl 3-oxopiperidine-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 3-oxopiperidine-1-carboxylate
• Synonyms: (9H-Fluoren-9-yl)methyl 3-oxopiperidine-1-carboxylate; N-Fmoc-3-piperidinone; 1-Fmoc-3-piperidinone; 3-Oxo-piperidine-1-carboxylic acid 9H-fluoren-9-ylmethyl ester; N-Fmoc-3-哌啶酮

Database IDs

• CAS Number: 672310-11-1
• MDL Number: MFCD03001740
• PubChem SID: 162057333
• PubChem CID: 1514170

CALCULATED PROPERTIES

• Acid pKa: 17.373962
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2568574
• LogD (pH = 7.4): 3.2568574
• Log P: 3.2568574
• Molar Refractivity: 91.4263 cm^3
• Polarizability: 36.52386 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-96 °C; 90-96°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 50/53
• Safety Statements: 57-60; 60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400; H400-H410
• GHS Precautionary statements: P273; P273-P391-P501
• Personal Protective Equipment: dust mask type N95 (US), Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C20H19NO3

DETAILS

Sigma Aldrich - 706639

Packaging
1 g in glass bottle