1-methyl-4-(propan-2-yl)benzene; N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)methanesulfonamide

• ChemBase ID: 297356
• Molecular Formular: C25H31ClN2O2RuS
• Molecular Mass: 560.11384
• Monoisotopic Mass: 560.08382592
• SMILES: Cc1ccc(cc1)C(C)C.c1cccc(c1)[C@H](N)[C@@H](N(S(=O)(=O)C)[Ru]Cl)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(C)C.Cl[Ru]N(S(=O)(=O)C)[C@H]([C@H](c1ccccc1)N)c1ccccc1
• InChI: InChI=1S/C15H17N2O2S.C10H14.ClH.Ru/c1-20(18,19)17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12;1-8(2)10-6-4-9(3)5-7-10;;/h2-11,14-15H,16H2,1H3;4-8H,1-3H3;1H;/q-1;;;+2/p-1/t14-,15-;;;/m0.../s1
• InChIKey: MNPFGRNIWPPSEW-CEHYLXJWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)benzene; N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)methanesulfonamide
• IUPAC Traditional name: N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)methanesulfonamide; cymene
• Synonyms: Chloro(p-cymene)[(S,S)-N-methylsulfonyl-1,2-diphenyl-1,2-ethanediamine]ruthenium(II); [(S,S)-MsDPEN-Ru(p-cymene)Cl]

Database IDs

• CAS Number: 329371-25-7
• MDL Number: MFCD16294988
• PubChem SID: 180682887
• PubChem CID: 73995194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2596637
• LogD (pH = 7.4): 1.431454
• Log P: 2.7357
• Molar Refractivity: 84.8153 cm^3
• Polarizability: 38.436283 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• 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-P501A

Product Information

• Purity: Ru 18%