UCSF

ZINC00968246

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 10 Yes

Popular Name: p-CyMene p-CyMene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 213603-12-4 , 329371-25-7 , 52462-29-0 , 90614-07-6 , 99-82-1 , 99-87-6 , [99-87-6]

Other Names:

(p-Cymene)N-(p-toluenesulfonyl)-(R,R)-1,2-cyclohexanediamineruthenium(I) chloride

1-iso-propyl-4-methylcyclohexane

1-Isopropyl-4-methyl-Benzene;1-Isopropyl-4-methylbenzene;1-Methyl-4-(1-methylethyl)-benzene;1-Methyl-4-(1-methylethyl)benzene;2-p-Tolylpropane;4-Cymene;4-Isopropyl-1-methylbenzene;4-Isopropylbenzyl radical;4-Isopropyltoluene;4-Methyl-1-(propan-2-yl)benzen

1-Isopropyl-4-methylbenzene; 1-Methyl-4-(1-methylethyl)benzene; 1-methyl-4-isopropylbenzene; 2-p-Tolylpropane; 4-Cymene; 4-Isopropyl-1-methylbenzene; 4-Isopropylbenzyl radical; 4-Isopropyltoluene; 4-Methyl-1-isopropylbenzene; 4-Methylisopropylbenzene; 4-m

1-Isopropyl-4-methylbenzene; 1-Methyl-4-(1-methylethyl)benzene; 1-Methyl-4-isopropylbenzene; 2-p-Tolylpropane; 4-Cymene; 4-Isopropyl-1-methylbenzene; 4-Isopropyltoluene; 4-Methyl-1-isopropylbenzene; 4-Methylisopropylbenzene; AI3-02272; Benzene, 1-isopropy

1-isopropyl-4-methylbenzene; 1-methyl-4-(1-methylethyl)benzene; 1-methyl-4-isopropylbenzene; 4-cymene; p-cimene; p-cymol; p-isopropyltoluene; p-methylcumene; p-methylisopropylbenzene

1-methyl-4-isopropylbenzene; 4-isopropyltoluene; 4-methyl isopropylbenzene; 99-87-6; CPD-1001; cymol; dolcymene; methyl-4-(1-methylethyl)benzene; p-cymene; p-isopropyltoluene; p-methyl cumene

4-(Trifluoromethyl)Phenyl Dimethyl Carbinol ; (2(4-trifluoromethyl)phenyl-2-propanol)

4-Isopropyltoluene

4-Isopropyltoluene (=p-Cymene) (1mg/ml in Methanol) [for Water Analysis]

99-87-6; C06575; p-Cymene

CHEBI:10624; CHEBI:25825

Chloro(p-cymene)-N-(p-toluenesulfonyl)-(R,R)-1,2-cyclohexanediamineruthenium(I)

Chloro(p-cymene)-N-(p-toluenesulfonyl)-(R,R)-1,2-cyclohexanediamineruthenium(I), 97%

Chloro(p-cymene)[(S,S)-N-methylsulfonyl-1,2-diphenyl-1,2-ethanediamine]ruthenium(II)

Di-^m-iodobis[(p-cymene)iodoruthenium(II)]

Di-µ-iodobis[(p-cymene)iodoruthenium(II)]

Dichloro(p-cymene)ruthenium(ii) dimer

Dichloro(p-cymene)ruthenium(II)dimer

Diiodo(p-cymene)ruthenium(II) dimer

Diiodo(p-cymene)ruthenium(II) dimer, Ru 20.7%

MFCD00008893

MFCD00064793

MFCD08064027

MFCD12546183

MFCD16294988

p-Cymene, 97%

p-Cymene, 99+%

[(R,R)-TsDACH RuCl(p-cymene)]

[(S,S)-MsDPEN-Ru(p-cymene)Cl], Ru 18%

[(S,S)-TsDACH RuCl(p-cymene)]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.90 2.32 -1.68 0 0 0 0 134.222 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 68 Acros Organics
Melting_Point 68? Alfa-Aesar
Melting_Point 68° Alfa-Aesar
BP 176 TCI
BP [°C] 176 - 178 Acros Organics
Boiling_Point 176-178? Alfa-Aesar
Boiling_Point 176-178° Alfa-Aesar
Purity 95% Fluorochem
Purity 97% Fluorochem
Patent Database Links EP0807632; EP0855390; EP0860432; EP0908452; EP1371655; EP1510517; EP1666021; EP1953140; EP1982705; US2007184133; US2007232653; US2007292540; US2008274064; WO2006008562; WO2007109804; WO2008108630 ChEBI
H phrase H226: Flammable liquid and vapor Acros Organics
H phrase H226: Flammable liquid and vapor; H304: May be fatal if swallowed and enters airways; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
P phrase P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking Acros Organics
P phrase P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lense Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R36/37/38: Irritating to eyes, respiratory system and skin.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.; R65: Harmful: may cause lung damage if swallowed. Acros Organics
Hazard XN: Harmful Acros Organics
Hazard XN: Harmful; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 8000 0.71 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 9000 0.71 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )