9H-fluoren-9-ylmethyl N-(6-aminohexyl)carbamate hydrobromide

• ChemBase ID: 152047
• Molecular Formular: C21H27BrN2O2
• Molecular Mass: 419.35528
• Monoisotopic Mass: 418.12559011
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCCCCCN.Br
• Canonical SMILES: NCCCCCCNC(=O)OCC1c2ccccc2c2c1cccc2.Br
• InChI: InChI=1S/C21H26N2O2.BrH/c22-13-7-1-2-8-14-23-21(24)25-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20;/h3-6,9-12,20H,1-2,7-8,13-15,22H2,(H,23,24);1H
• InChIKey: QSBKKENLOBODIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(6-aminohexyl)carbamate hydrobromide
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(6-aminohexyl)carbamate hydrobromide
• Synonyms: 9-Fluorenylmethyl N-(6-aminohexyl)carbamate hydrobromide; N-Fmoc-1,6-diaminohexane hydrobromide; N-Fmoc-1,6-hexanediamine hydrobromide; 9-芴甲基 N-(6-氨己基)氨基甲酸酯 氢溴酸盐; N-Fmoc-1,6-二氨基己烷 氢溴酸盐; N-Fmoc-1,6-己二胺 氢溴酸盐

Database IDs

• CAS Number: 352351-56-5
• MDL Number: MFCD01863042
• PubChem SID: 162246193; 24871127
• PubChem CID: 16213180

CALCULATED PROPERTIES

• Acid pKa: 16.075123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6440572
• LogD (pH = 7.4): 1.063834
• Log P: 3.6680455
• Molar Refractivity: 100.6604 cm^3
• Polarizability: 40.591602 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~153 °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): C21H26N2O2 · HBr

DETAILS

Sigma Aldrich - 47543

Packaging
1 g in poly bottle