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

• ChemBase ID: 74075
• Molecular Formular: C18H19NO3
• Molecular Mass: 297.34836
• Monoisotopic Mass: 297.13649347
• SMILES: O(CC1c2c(cccc2)c2c1cccc2)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H19NO3/c20-11-5-10-19-18(21)22-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17,20H,5,10-12H2,(H,19,21)
• InChIKey: GNXZNUJDAMSJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(3-hydroxypropyl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(3-hydroxypropyl)carbamate
• Synonyms: 9-Fluorenylmethyl N-(3-hydroxypropyl)carbamate; 3-(Fmoc-amino)-1-propanol; N-(9-Fluorenylmethoxycarbonyl)-3-aminopropan-1-ol; Fmoc-beta-alaninol; 9-芴甲基 N-(3-羟丙基)氨基甲酸酯; 3-(Fmoc-氨基)-1-丙醇

Database IDs

• CAS Number: 157887-82-6
• MDL Number: MFCD00409484
• Beilstein Number: 6814792
• PubChem SID: 162038994; 24870863
• PubChem CID: 2736488

CALCULATED PROPERTIES

• Acid pKa: 15.521995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3684273
• LogD (pH = 7.4): 2.3684273
• Log P: 2.3684273
• Molar Refractivity: 85.1563 cm^3
• Polarizability: 34.11852 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°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%; 95+%
• Empirical Formula (Hill Notation): C18H19NO3

DETAILS

Sigma Aldrich - 47305

Other Notes
Building block for the synthesis of oxa-analogues and homologues of naturally occurring polyamines.1,2
Packaging
1 g in poly bottle