9H-fluoren-9-ylmethyl 3-(aminomethyl)piperidine-1-carboxylate hydrochloride

• ChemBase ID: 51818
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)N1CC(CN)CCC1.Cl
• Canonical SMILES: NCC1CCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2.Cl
• InChI: InChI=1S/C21H24N2O2.ClH/c22-12-15-6-5-11-23(13-15)21(24)25-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20;/h1-4,7-10,15,20H,5-6,11-14,22H2;1H
• InChIKey: FJXCUFDCDDVCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl 3-(aminomethyl)piperidine-1-carboxylate hydrochloride
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 3-(aminomethyl)piperidine-1-carboxylate hydrochloride
• Synonyms: 9H-Fluoren-9-ylmethyl 3-(aminomethyl)piperidine-1-carboxylate hydrochloride

Database IDs

• CAS Number: 669713-56-8
• MDL Number: MFCD03001694
• PubChem SID: 162056581
• PubChem CID: 2756492

CALCULATED PROPERTIES

• Acid pKa: 17.404562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.073726684
• LogD (pH = 7.4): 0.6395059
• Log P: 2.935581
• Molar Refractivity: 98.9963 cm^3
• Polarizability: 39.85188 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%