(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid hydrate hydrochloride

• ChemBase ID: 77492
• Molecular Formular: C20H23ClN2O5
• Molecular Mass: 406.86002
• Monoisotopic Mass: 406.12954953
• SMILES: N1(C(=O)OCC2c3c(cccc3)c3c2cccc3)CCNC[C@H]1C(=O)O.Cl.O
• Canonical SMILES: OC(=O)[C@@H]1CNCCN1C(=O)OCC1c2ccccc2c2c1cccc2.O.Cl
• InChI: InChI=1S/C20H20N2O4.ClH.H2O/c23-19(24)18-11-21-9-10-22(18)20(25)26-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;;/h1-8,17-18,21H,9-12H2,(H,23,24);1H;1H2/t18-;;/m0../s1
• InChIKey: YVDYQIQNVQJRBE-NTEVMMBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid hydrate hydrochloride
• IUPAC Traditional name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]piperazine-2-carboxylic acid hydrate hydrochloride
• Synonyms: (S)-Piperazine-2-carboxylic acid, N1-FMOC protected hydrochloride hemihydrate 97%

Database IDs

• CAS Number: 915707-72-1
• MDL Number: MFCD09953623
• PubChem SID: 162042364
• PubChem CID: 44118640

CALCULATED PROPERTIES

• Acid pKa: 2.8612237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09146506
• LogD (pH = 7.4): -0.24390069
• Log P: -0.09157948
• Molar Refractivity: 95.4806 cm^3
• Polarizability: 38.47532 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199.5-201°C

Safety Information

• Storage Warning: Harmful