9H-fluoren-9-ylmethyl N-(8-amino-3,6-dioxooctyl)carbamate hydrochloride

• ChemBase ID: 293948
• Molecular Formular: C23H27ClN2O4
• Molecular Mass: 430.92448
• Monoisotopic Mass: 430.16593503
• SMILES: O=C(OCC1c2c(c3c1cccc3)cccc2)NCCC(=O)CCC(=O)CCN.Cl
• Canonical SMILES: NCCC(=O)CCC(=O)CCNC(=O)OCC1c2ccccc2c2c1cccc2.Cl
• InChI: InChI=1S/C23H26N2O4.ClH/c24-13-11-16(26)9-10-17(27)12-14-25-23(28)29-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22;/h1-8,22H,9-15,24H2,(H,25,28);1H
• InChIKey: XCEUTTUALOJQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(8-amino-3,6-dioxooctyl)carbamate hydrochloride
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(8-amino-3,6-dioxooctyl)carbamate hydrochloride
• Synonyms: (9H-Fluoren-9-yl)methyl (8-amino-3,6-dioxooctyl)carbamate hydrochloride

Database IDs

• CAS Number: 868599-73-9
• PubChem SID: 180679479
• PubChem CID: 70700199

CALCULATED PROPERTIES

• Acid pKa: 15.405469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4747527
• LogD (pH = 7.4): 0.4845446
• Log P: 2.5105622
• Molar Refractivity: 110.8372 cm^3
• Polarizability: 44.369385 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%