9H-fluoren-9-ylmethyl N-[(1r,4r)-4-aminocyclohexyl]carbamate hydrochloride

• ChemBase ID: 287518
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: O=C(OCC1c2c(c3c1cccc3)cccc2)N[C@H]1CC[C@H](N)CC1.Cl
• Canonical SMILES: N[C@@H]1CC[C@H](CC1)NC(=O)OCC1c2ccccc2c2c1cccc2.Cl
• InChI: InChI=1S/C21H24N2O2.ClH/c22-14-9-11-15(12-10-14)23-21(24)25-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20;/h1-8,14-15,20H,9-13,22H2,(H,23,24);1H/t14-,15-
• InChIKey: XRKFXSYIMQQQAU-ZGTDKVADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-[(1r,4r)-4-aminocyclohexyl]carbamate hydrochloride
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-[(1r,4r)-4-aminocyclohexyl]carbamate hydrochloride
• Synonyms: (9H-Fluoren-9-yl)methyl (trans-4-aminocyclohexyl)carbamate hydrochloride

Database IDs

• CAS Number: 672310-17-7
• PubChem SID: 180673049
• PubChem CID: 2759186

CALCULATED PROPERTIES

• Acid pKa: 15.3234825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.28144902
• LogD (pH = 7.4): 0.7347186
• Log P: 3.3042397
• Molar Refractivity: 98.3398 cm^3
• Polarizability: 39.85188 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%