9H-fluoren-9-ylmethyl N-(3-aminopropyl)carbamate hydrobromide

• ChemBase ID: 152797
• Molecular Formular: C18H21BrN2O2
• Molecular Mass: 377.27554
• Monoisotopic Mass: 376.07863992
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCCN.Br
• Canonical SMILES: NCCCNC(=O)OCC1c2ccccc2c2c1cccc2.Br
• InChI: InChI=1S/C18H20N2O2.BrH/c19-10-5-11-20-18(21)22-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17;/h1-4,6-9,17H,5,10-12,19H2,(H,20,21);1H
• InChIKey: OWAKRMILENXFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(3-aminopropyl)carbamate hydrobromide
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(3-aminopropyl)carbamate hydrobromide
• Synonyms: 9-Fluorenylmethyl N-(3-aminopropyl)carbamate hydrobromide; N-Fmoc-1,3-diaminopropane hydrobromide; N-Fmoc-1,3-propanediamine hydrobromide; 9-芴甲基 N-(3-氨丙基)氨基甲酸酯 氢溴酸盐; N-芴甲氧羰基-1,3-丙二胺 氢溴酸盐; N-芴甲氧羰基-1,3-二氨基丙烷 氢溴酸盐

Database IDs

• CAS Number: 352351-59-8
• MDL Number: MFCD01863044
• PubChem SID: 162246940; 24871146
• PubChem CID: 16213183

CALCULATED PROPERTIES

• Acid pKa: 15.91105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.74698746
• LogD (pH = 7.4): -0.02286735
• Log P: 2.2615454
• Molar Refractivity: 86.8138 cm^3
• Polarizability: 35.052353 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~121 °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: ≥96.0% (AT)
• Empirical Formula (Hill Notation): C18H20N2O2 · HBr

DETAILS

Sigma Aldrich - 47556

Packaging
1 g in poly bottle