λ2-iron(2+) ion 3-[1-(dimethylamino)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide hydrate

• ChemBase ID: 295024
• Molecular Formular: C26H30FeNOP
• Molecular Mass: 459.341261
• Monoisotopic Mass: 459.14143872
• SMILES: CC(C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)N(C)C.C1=C[CH-]C=C1.O.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CN(C(C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)C)C.O.[Fe+2]
• InChI: InChI=1S/C21H23NP.C5H5.Fe.H2O/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;;/h4-17H,1-3H3;1-5H;;1H2/q2*-1;+2
• InChIKey: HRFQFPDUNPVYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-[1-(dimethylamino)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide hydrate
• IUPAC Traditional name: λ^2-iron(2+) ion 3-[1-(dimethylamino)ethyl]-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide hydrate
• Synonyms: ( )-N,N-Dimethyl-1-[2-(diphenylphosphino)ferrocenyl]ethylamine monohydrate; (+/-)-N,N-二甲基-1-[(2-二苯基膦基)二茂铁基]-乙胺单水合物

Database IDs

• CAS Number: 60816-98-0
• MDL Number: MFCD06199154
• PubChem SID: 180680555
• PubChem CID: 73994972

CALCULATED PROPERTIES

• Acid pKa: 12.880903
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5569492
• LogD (pH = 7.4): 2.3215692
• Log P: 5.608
• Molar Refractivity: 100.2414 cm^3
• Polarizability: 39.624146 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112-115°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%