1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 39490
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C1CCC(CN1C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c23-20(24)14-6-5-11-22(12-14)21(25)26-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,14,19H,5-6,11-13H2,(H,23,24)
• InChIKey: FINXGQXNIBNREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperidine-3-carboxylic acid
• Synonyms: Fmoc-(R)-nipecotic acid; Fmoc-3-carboxypiperidine; Fmoc-DL-Nip-OH; (±)-N-Fmoc-3-哌啶甲酸; Fmoc-DL-哌啶甲酸

Database IDs

• CAS Number: 158922-07-7
• MDL Number: MFCD00673789; MFCD04112683
• Beilstein Number: 7945846
• PubChem SID: 24889334; 161002797
• PubChem CID: 2756141

CALCULATED PROPERTIES

• Acid pKa: 4.2081223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1402621
• LogD (pH = 7.4): 0.42335016
• Log P: 3.4512637
• Molar Refractivity: 97.1232 cm^3
• Polarizability: 38.790695 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%
• Empirical Formula (Hill Notation): C21H21NO4

DETAILS

Sigma Aldrich - 90233

包装
5 g in poly bottle