λ2-iron(2+) ion 3-[(1S)-1-aminoethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 140716
• Molecular Formular: C24H24FeNP
• Molecular Mass: 413.272821
• Monoisotopic Mass: 413.0995739
• SMILES: C[C@@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)N.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C[C@@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)N.[Fe+2]
• InChI: InChI=1S/C19H19NP.C5H5.Fe/c1-15(20)18-13-8-14-19(18)21(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-2-4-5-3-1;/h2-15H,20H2,1H3;1-5H;/q2*-1;+2/t15-;;/m0../s1
• InChIKey: YTXJBUZKFCXUMF-CKUXDGONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[(1S)-1-aminoethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[(1S)-1-aminoethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: (Rp)-1-[(1S)-(1-Aminoethyl)]-2-(diphenylphosphino)ferrocene; (S)-1-[(R)-2-(Diphenylphosphino)ferrocenyl]ethylamine; (Rp)-1-(1S)-[(2-Diphenylphosphino)ferrocenyl]ethanamine; (Rp)-1-[(1S)-(1-Aminoethyl)]-2-(diphenylphosphino)ferrocene; (Rp)-1-(1S)-[(2-二苯基膦)二茂铁基]乙胺; (Rp)-1-[(1S)-(1-氨基乙基)]-2-(二苯基膦)二茂铁

Database IDs

• CAS Number: 607389-84-4
• MDL Number: MFCD11045439
• PubChem SID: 162234956
• PubChem CID: 71310503

CALCULATED PROPERTIES

• Acid pKa: 12.883732
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2795634
• LogD (pH = 7.4): 1.1339175
• Log P: 4.8383
• Molar Refractivity: 90.1721 cm^3
• Polarizability: 35.930134 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-135 °C; 131-135°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 97+%
• Empirical Formula (Hill Notation): C24H24FeNP

DETAILS

Sigma Aldrich - 697354

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