(2S)-2-{[(1R,2R)-1-amino-2-(3,4-difluorophenyl)cyclopropyl]holmio}-2-phenylacetate

• ChemBase ID: 797483
• Molecular Formular: C17H14F2HoNO2-
• Molecular Mass: 467.2256864
• Monoisotopic Mass: 467.02958213
• SMILES: [Ho]([C@@H](c1ccccc1)C(=O)[O-])[C@]1([C@H](C1)c1cc(c(cc1)F)F)N
• Canonical SMILES: [O-]C(=O)[C@H](c1ccccc1)[Ho][C@]1(N)C[C@@H]1c1ccc(c(c1)F)F
• InChI: InChI=1S/C9H8F2N.C8H7O2.Ho/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-8(10)6-7-4-2-1-3-5-7;/h1-3,6H,4,12H2;1-6H,(H,9,10);/p-1/t6-;;/m1../s1
• InChIKey: DPQQUQJEYJYPSG-QYCVXMPOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(1R,2R)-1-amino-2-(3,4-difluorophenyl)cyclopropyl]holmio}-2-phenylacetate
• IUPAC Traditional name: (2S)-2-{[(1R,2R)-1-amino-2-(3,4-difluorophenyl)cyclopropyl]holmio}-2-phenylacetate
• Synonyms: (1R,2R)-2-(3,4-difluorophenyl)cyclopropanamine(S)-(carboxylato(phenyl)methyl)holmium

Database IDs

• CAS Number: 376608-71-8

CALCULATED PROPERTIES

• Acid pKa: 3.6146028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5742041
• LogD (pH = 7.4): 0.57808965
• Log P: 0.57820356
• Molar Refractivity: 88.174 cm^3
• Polarizability: 35.851463 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%