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

• ChemBase ID: 142665
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N1CCNC(=O)C1
• Canonical SMILES: O=C1NCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H18N2O3/c22-18-11-21(10-9-20-18)19(23)24-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17H,9-12H2,(H,20,22)
• InChIKey: YQKHEDWUIMBPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl 3-oxopiperazine-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 3-oxopiperazine-1-carboxylate
• Synonyms: 1-(9-Fluorenylmethoxycarbonyl)-3-oxopiperazine; 4-Fmoc-2-oxopiperazine; 1-Fmoc-3-oxopiperazine; 1-Fmoc-3-oxopiperazine; 1-Fmoc-3-piperazinone; 1-(9-芴甲氧羰基)-3-氧代哌嗪; 4-Fmoc-2-氧代哌嗪; 1-Fmoc-3-氧代哌嗪

Database IDs

• CAS Number: 1119449-40-9
• MDL Number: MFCD02181114
• PubChem SID: 162236891
• PubChem CID: 49760364

CALCULATED PROPERTIES

• Acid pKa: 13.973715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9454374
• LogD (pH = 7.4): 1.9454373
• Log P: 1.9454374
• Molar Refractivity: 89.7298 cm^3
• Polarizability: 35.808025 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126°C; 124 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 36/37/38-50/53
• Safety Statements: 26-37-57-60; 26-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400; H315-H319-H335-H400-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C19H18N2O3

DETAILS

Sigma Aldrich - 679143

Packaging
1, 5 g in glass bottle