9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate hydrobromide

• ChemBase ID: 151995
• Molecular Formular: C17H19BrN2O2
• Molecular Mass: 363.24896
• Monoisotopic Mass: 362.06298986
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCN.Br
• Canonical SMILES: NCCNC(=O)OCC1c2ccccc2c2c1cccc2.Br
• InChI: InChI=1S/C17H18N2O2.BrH/c18-9-10-19-17(20)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;/h1-8,16H,9-11,18H2,(H,19,20);1H
• InChIKey: KZRZVRGZNSCCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate hydrobromide
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate hydrobromide
• Synonyms: 9-Fluorenylmethyl N-(2-aminoethyl)carbamate hydrobromide; N-Fmoc-1,2-diaminoethane hydrobromide; N-Fmoc-ethylenediamine hydrobromide; 9-芴甲基 N-(2-氨乙基)氨基甲酸酯 氢溴酸盐; N-Fmoc-1,2-二氨基乙烷 氢溴酸盐; N-芴甲氧羰基乙二胺 氢溴酸盐

Database IDs

• CAS Number: 352351-55-4
• MDL Number: MFCD01863041
• PubChem SID: 24871125; 162246141
• PubChem CID: 16213179

CALCULATED PROPERTIES

• Acid pKa: 15.312908
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.73972404
• LogD (pH = 7.4): 0.45590413
• Log P: 2.2015858
• Molar Refractivity: 81.9484 cm^3
• Polarizability: 33.20607 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~165 °C (dec.)

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (AT)
• Empirical Formula (Hill Notation): C17H18N2O2 · HBr

DETAILS

Sigma Aldrich - 47542

Other Notes
Protected ethylenediamine building block1
Packaging
500 mg in glass bottle