9H-fluoren-9-ylmethyl N-(piperidin-4-yl)carbamate hydrochloride

• ChemBase ID: 152061
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NC1CCNCC1.Cl
• Canonical SMILES: O=C(NC1CCNCC1)OCC1c2ccccc2c2c1cccc2.Cl
• InChI: InChI=1S/C20H22N2O2.ClH/c23-20(22-14-9-11-21-12-10-14)24-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;/h1-8,14,19,21H,9-13H2,(H,22,23);1H
• InChIKey: MOAIDLUWFCXIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(piperidin-4-yl)carbamate hydrochloride; (9H-fluoren-9-yl)methyl N-(piperidin-4-yl)carbamate hydrochloride
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(piperidin-4-yl)carbamate hydrochloride
• Synonyms: 4-(Fmoc-amino)piperidine hydrochloride; N(4)-Fmoc-4-piperidinamine hydrochloride; Piperidin-4-yl-carbamic acid 9H-fluoren-9-ylmethyl ester hydrochloride; N(4)-Fmoc-4-哌啶胺 盐酸盐; 4-(Fmoc-氨基)哌啶 盐酸盐

Database IDs

• CAS Number: 221352-86-9
• MDL Number: MFCD01321024
• PubChem SID: 24887093; 162246206
• PubChem CID: 2756218

CALCULATED PROPERTIES

• Acid pKa: 15.203635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5778698
• LogD (pH = 7.4): 0.10652563
• Log P: 2.6423278
• Molar Refractivity: 94.155 cm^3
• Polarizability: 38.005672 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 98%
• Empirical Formula (Hill Notation): C20H22N2O2 · HCl

DETAILS

Sigma Aldrich - 76958

Packaging
500 mg in poly bottle
Application
Combinatorial reactant for ergopeptides with high affinities for dopamine receptors1