9H-fluoren-9-ylmethyl N-(4-hydroxybutyl)carbamate

• ChemBase ID: 74072
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: O(CC1c2c(cccc2)c2c1cccc2)C(=O)NCCCCO
• Canonical SMILES: OCCCCNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H21NO3/c21-12-6-5-11-20-19(22)23-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18,21H,5-6,11-13H2,(H,20,22)
• InChIKey: UJTTUOLQLCQZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(4-hydroxybutyl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(4-hydroxybutyl)carbamate
• Synonyms: 9-Fluorenylmethyl N-(4-hydroxybutyl)carbamate; 4-(Fmoc-amino)-1-butanol; N-(Fluoren-9-ylmethoxycarbonyl)-4-aminobutan-1-ol; 9-芴甲基 N-(4-羟基丁基)氨基甲酸酯; 4-(Fmoc-氨基)-1-丁醇

Database IDs

• MDL Number: MFCD00392051
• Beilstein Number: 7936368
• PubChem SID: 162038991; 24870850
• PubChem CID: 2736484

CALCULATED PROPERTIES

• Acid pKa: 15.630749
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8857899
• LogD (pH = 7.4): 2.8857899
• Log P: 2.8857899
• Molar Refractivity: 89.8009 cm^3
• Polarizability: 35.963657 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-118 °C; 115-117°C

Safety Information

• Storage Warning: Irritant
• 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: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C19H21NO3

DETAILS

Sigma Aldrich - 47295

Packaging
1 g in poly bottle