λ2-iron(2+) ion 3-(diphenylphosphanyl)-4-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 142528
• Molecular Formular: C28H28FeNOP
• Molecular Mass: 481.346781
• Monoisotopic Mass: 481.12578865
• SMILES: CC(C)[C@H]1COC(=N1)C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: C1=CC=C[CH-]1.CC([C@H]1COC(=N1)C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)C.[Fe+2]
• InChI: InChI=1S/C23H23NOP.C5H5.Fe/c1-17(2)21-16-25-23(24-21)20-14-9-15-22(20)26(18-10-5-3-6-11-18)19-12-7-4-8-13-19;1-2-4-5-3-1;/h3-15,17,21H,16H2,1-2H3;1-5H;/q2*-1;+2/t21-;;/m1../s1
• InChIKey: QBVUAVSTWGOOOJ-GHVWMZMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(diphenylphosphanyl)-4-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(diphenylphosphanyl)-4-[(4S)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: (Sp)-1-(Diphenylphosphino)-2-[(4S)-4-isopropyl-2-oxazolyl]ferrocene; (S)[(Sp)-2-(Diphenylphosphino)ferrocenyl]-4-isopropyloxazoline; (Sp)-1-(二苯基膦)-2-[(4S)-4-异丙基-2-噁唑基]二茂铁; (S)[(Sp)-2-(二苯基膦)二茂铁基]-4-异丙基噁唑啉

Database IDs

• CAS Number: 163169-29-7
• MDL Number: MFCD15144869
• PubChem SID: 162236756
• PubChem CID: 71310753

CALCULATED PROPERTIES

• Acid pKa: 11.576605
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.311245
• LogD (pH = 7.4): 5.32213
• Log P: 6.2811
• Molar Refractivity: 107.9733 cm^3
• Polarizability: 42.36774 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 158-162 °C
• Optical Rotation: [α]20/D 366°, c = 0.1 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C28H28FeNOP

DETAILS

Sigma Aldrich - 717398

Packaging
100 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.