9H-fluoren-9-ylmethyl N-(3-bromopropyl)carbamate

• ChemBase ID: 139316
• Molecular Formular: C18H18BrNO2
• Molecular Mass: 360.24502
• Monoisotopic Mass: 359.05209082
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCCBr
• Canonical SMILES: BrCCCNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H18BrNO2/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,5,10-12H2,(H,20,21)
• InChIKey: XWBHEIFHCNVXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(3-bromopropyl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(3-bromopropyl)carbamate
• Synonyms: (9H-Fluoren-9-yl)methyl (3-bromopropyl)carbamate; Fluorenylmethyl N-(3-bromopropyl)carbamate; 3-(Fmoc-amino)propyl bromide; 芴甲基 N-(3-溴丙基)氨基甲酸酯; 3-(Fmoc-氨基)丙基溴

Database IDs

• CAS Number: 186663-83-2
• MDL Number: MFCD06411708
• PubChem SID: 162233564; 24886930
• PubChem CID: 16218514

CALCULATED PROPERTIES

• Acid pKa: 15.215505
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9085145
• LogD (pH = 7.4): 3.9085145
• Log P: 3.9085145
• Molar Refractivity: 91.1908 cm^3
• Polarizability: 36.054604 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-105 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C18H18BrNO2

DETAILS

Sigma Aldrich - 76061

Packaging
1 g in poly tube
5 g in poly bottle