1-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,6-tetrahydropyridine-3-carboxylic acid

• ChemBase ID: 152085
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N1CC=CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1C=CCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H19NO4/c23-20(24)14-6-5-11-22(12-14)21(25)26-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-10,14,19H,11-13H2,(H,23,24)
• InChIKey: YSQFCCXPDNQENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,6-tetrahydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
• Synonyms: N-Fmoc-guvacine; 1-Fmoc-1,2,5,6-tetrahydropyridine-3-carboxylic acid; 1-Fmoc-1,2,5,6-四氢吡啶-3-羧酸; N-Fmoc-四氢烟酸

Database IDs

• CAS Number: 851292-43-8
• MDL Number: MFCD02682420
• PubChem SID: 162246230; 24889943
• PubChem CID: 71311541

CALCULATED PROPERTIES

• Acid pKa: 4.1103287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8413603
• LogD (pH = 7.4): 0.1528317
• Log P: 3.2452495
• Molar Refractivity: 98.0858 cm^3
• Polarizability: 38.550392 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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

Product Information

• Purity: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C21H19NO4

DETAILS

Sigma Aldrich - 93925

Packaging
500 mg in poly bottle