9H-fluoren-9-ylmethyl N-(5-aminopentyl)carbamate hydrobromide

• ChemBase ID: 152009
• Molecular Formular: C20H25BrN2O2
• Molecular Mass: 405.3287
• Monoisotopic Mass: 404.10994005
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCCCCN.Br
• Canonical SMILES: NCCCCCNC(=O)OCC1c2ccccc2c2c1cccc2.Br
• InChI: InChI=1S/C20H24N2O2.BrH/c21-12-6-1-7-13-22-20(23)24-14-19-17-10-4-2-8-15(17)16-9-3-5-11-18(16)19;/h2-5,8-11,19H,1,6-7,12-14,21H2,(H,22,23);1H
• InChIKey: FJUIIWVLGUITRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(5-aminopentyl)carbamate hydrobromide
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(5-aminopentyl)carbamate hydrobromide
• Synonyms: 9-Fluorenylmethyl N-(5-aminopentyl)carbamate hydrobromide; N-Fmoc-1,5-diaminopentane hydrobromide; N-Fmoc-cadaverine hydrobromide; 9-芴甲基 N-(5-氨基戊基)氨基甲酸酯 氢溴酸盐; N-Fmoc-1,5-二氨基戊烷 氢溴酸盐; N-Fmoc-尸胺 氢溴酸盐

Database IDs

• CAS Number: 352351-57-6
• MDL Number: MFCD01863043
• PubChem SID: 24871128; 162246155
• PubChem CID: 16213181

CALCULATED PROPERTIES

• Acid pKa: 16.046026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.19948907
• LogD (pH = 7.4): 0.61928004
• Log P: 3.223477
• Molar Refractivity: 96.0594 cm^3
• Polarizability: 38.74513 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~130 °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): C20H24N2O2 · HBr

DETAILS

Sigma Aldrich - 47544

Packaging
1 g in poly tube