9H-fluoren-9-ylmethyl N-(4-aminobutyl)carbamate hydrobromide

• ChemBase ID: 152033
• Molecular Formular: C19H23BrN2O2
• Molecular Mass: 391.30212
• Monoisotopic Mass: 390.09428999
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCCCN.Br
• Canonical SMILES: NCCCCNC(=O)OCC1c2ccccc2c2c1cccc2.Br
• InChI: InChI=1S/C19H22N2O2.BrH/c20-11-5-6-12-21-19(22)23-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18;/h1-4,7-10,18H,5-6,11-13,20H2,(H,21,22);1H
• InChIKey: IZGCBOCFUHJPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(4-aminobutyl)carbamate hydrobromide
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(4-aminobutyl)carbamate hydrobromide
• Synonyms: 9-Fluorenylmethyl N-(4-aminobutyl)carbamate hydrobromide; N-Fmoc-1,4-diaminobutane hydrobromide; N-Fmoc-1,4-butanediamine hydrobromide; 9-芴甲基 N-(4-氨丁基)氨基甲酸酯 氢溴酸盐; N-Fmoc-1,4-二氨基丁烷 氢溴酸盐; N-Fmoc-1,4-丁二胺 氢溴酸盐

Database IDs

• CAS Number: 352235-99-5
• MDL Number: MFCD01863040
• PubChem SID: 24871123; 162246179
• PubChem CID: 16213177

CALCULATED PROPERTIES

• Acid pKa: 16.011654
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.23612343
• LogD (pH = 7.4): 0.38600406
• Log P: 2.7789083
• Molar Refractivity: 91.4584 cm^3
• Polarizability: 36.89871 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~133 °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): C19H22N2O2 · HBr

DETAILS

Sigma Aldrich - 47541

Packaging
1 g in poly bottle