Home Cart 0 Sign in  

[ CAS No. 604-44-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 604-44-4
Chemical Structure| 604-44-4
Structure of 604-44-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 604-44-4 ]

Related Doc. of [ 604-44-4 ]

Alternatived Products of [ 604-44-4 ]

Product Details of [ 604-44-4 ]

CAS No. :604-44-4 MDL No. :MFCD00003974
Formula : C10H7ClO Boiling Point : -
Linear Structure Formula :- InChI Key :LVSPDZAGCBEQAV-UHFFFAOYSA-N
M.W : 178.62 Pubchem ID :11787
Synonyms :

Calculated chemistry of [ 604-44-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.98
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 3.94
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 3.1
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 3.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.05
Solubility : 0.0161 mg/ml ; 0.0000899 mol/l
Class : Moderately soluble
Log S (Ali) : -4.06
Solubility : 0.0154 mg/ml ; 0.0000862 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.0138 mg/ml ; 0.0000773 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.09

Safety of [ 604-44-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 604-44-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 604-44-4 ]

[ 604-44-4 ] Synthesis Path-Downstream   1~85

  • 1
  • [ 108-31-6 ]
  • [ 604-44-4 ]
  • [ 41099-45-0 ]
  • 2
  • [ 766-39-2 ]
  • [ 604-44-4 ]
  • 10-chloro-2,3-dimethyl-10<i>H</i>-anthracene-1,4,9-trione [ No CAS ]
  • 3
  • [ 766-39-2 ]
  • [ 604-44-4 ]
  • 9-chloro-10-hydroxy-2,3-dimethyl-anthracene-1,4-dione [ No CAS ]
  • 4
  • [ 85-44-9 ]
  • [ 604-44-4 ]
  • [ 6336-85-2 ]
  • 5
  • [ 6411-55-8 ]
  • [ 604-44-4 ]
  • [ 58132-01-7 ]
  • 8
  • [ 10443-43-3 ]
  • [ 628-13-7 ]
  • [ 604-44-4 ]
  • 10
  • [ 94688-65-0 ]
  • [ 604-44-4 ]
  • 12
  • [ 856078-20-1 ]
  • [ 604-44-4 ]
  • 13
  • [ 871887-68-2 ]
  • [ 604-44-4 ]
  • 14
  • [ 79-03-8 ]
  • [ 604-44-4 ]
  • [ 854673-68-0 ]
  • 15
  • [ 141-97-9 ]
  • [ 604-44-4 ]
  • 6-chloro-4-methyl-2H-benzo[h]chromen-2-one [ No CAS ]
  • 16
  • [ 94-02-0 ]
  • [ 604-44-4 ]
  • 6-chloro-4-phenyl-benzo[<i>h</i>]chromen-2-one [ No CAS ]
  • 17
  • [ 5409-15-4 ]
  • [ 98-95-3 ]
  • [ 62-53-3 ]
  • [ 604-44-4 ]
  • 19
  • [ 609-14-3 ]
  • [ 604-44-4 ]
  • 6-chloro-3,4-dimethyl-benzo[<i>h</i>]chromen-2-one [ No CAS ]
  • 20
  • [ 609-14-3 ]
  • [ 604-44-4 ]
  • [ 873965-66-3 ]
  • 21
  • [ 542-05-2 ]
  • [ 604-44-4 ]
  • [ 75365-96-7 ]
  • 22
  • [ 617-48-1 ]
  • [ 604-44-4 ]
  • [ 58132-07-3 ]
  • 23
  • [ 1522-34-5 ]
  • [ 604-44-4 ]
  • 6-chloro-3-isobutyl-2-methyl-benzo[<i>h</i>]chromen-4-one [ No CAS ]
  • 24
  • [ 1522-34-5 ]
  • [ 604-44-4 ]
  • 6-chloro-3-isobutyl-4-methyl-benzo[<i>h</i>]chromen-2-one [ No CAS ]
  • 25
  • [ 1115-30-6 ]
  • [ 604-44-4 ]
  • [ 858806-85-6 ]
  • 26
  • [ 1115-30-6 ]
  • [ 604-44-4 ]
  • [ 858806-84-5 ]
  • 27
  • [ 5413-05-8 ]
  • [ 604-44-4 ]
  • 6-chloro-4-methyl-3-phenyl-benzo[<i>h</i>]chromen-2-one [ No CAS ]
  • 28
  • [ 856205-10-2 ]
  • [ 604-44-4 ]
  • [ 861368-10-7 ]
  • 29
  • [ 869-24-9 ]
  • [ 604-44-4 ]
  • diethyl-[2-(4-chloro-[1]naphthyloxy)-ethyl]-dodecyl-ammonium; bromide [ No CAS ]
  • 30
  • [ 604-44-4 ]
  • [ 620-79-1 ]
  • 3-benzyl-6-chloro-4-methyl-benzo[<i>h</i>]chromen-2-one [ No CAS ]
  • 32
  • [ 604-44-4 ]
  • [ 607-97-6 ]
  • 3-ethyl-6-chloro-2-methyl-benzo[<i>h</i>]chromen-4-one [ No CAS ]
  • 33
  • [ 604-44-4 ]
  • [ 607-97-6 ]
  • 3-ethyl-6-chloro-4-methyl-benzo[<i>h</i>]chromen-2-one [ No CAS ]
  • 34
  • [ 604-44-4 ]
  • [ 135-19-3 ]
  • [ 861368-10-7 ]
  • 35
  • [ 604-44-4 ]
  • [ 609-15-4 ]
  • 3,6-dichloro-4-methyl-benzo[<i>h</i>]chromen-2-one [ No CAS ]
  • 36
  • [ 604-44-4 ]
  • [ 1540-28-9 ]
  • 6-chloro-2-methyl-3-propyl-benzo[<i>h</i>]chromen-4-one [ No CAS ]
  • 37
  • [ 604-44-4 ]
  • [ 1540-28-9 ]
  • 6-chloro-4-methyl-3-propyl-benzo[<i>h</i>]chromen-2-one [ No CAS ]
  • 38
  • [ 604-44-4 ]
  • 4,4-dichloro-2,2'-sulfanediyl-di-[1]naphthol [ No CAS ]
  • 39
  • [ 604-44-4 ]
  • [ 90948-00-8 ]
  • 40
  • [ 604-44-4 ]
  • [ 102153-59-3 ]
  • 41
  • [ 604-44-4 ]
  • benzyl-(4-chloro-[1]naphthyl)-ether [ No CAS ]
  • 42
  • [ 604-44-4 ]
  • (4-chloro-[1]naphthyl)-(4-nitro-benzyl)-ether [ No CAS ]
  • 43
  • [ 604-44-4 ]
  • (4-chloro-[1]naphthyl)-(2,4-dinitro-phenyl)-ether [ No CAS ]
  • 45
  • [ 91-20-3 ]
  • [ 5409-15-4 ]
  • [ 62-53-3 ]
  • [ 604-44-4 ]
  • 46
  • [ 604-44-4 ]
  • [ 604-69-3 ]
  • (4-chloro-[1]naphthyl)-(tetra-<i>O</i>-acetyl-β-D-glucopyranoside) [ No CAS ]
  • 47
  • [ 34662-31-2 ]
  • [ 604-44-4 ]
  • [ 38713-58-5 ]
  • 48
  • [ 20098-48-0 ]
  • [ 604-44-4 ]
  • [ 60963-16-8 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N-methyl-acetamide; diethyl ether; ethyl acetate; Part A Preparation of 4-(4-chloro-1-naphthoxy)-3,5-dichloronitrobenzene Into a mixture of 3,4,5-trichloronitrobenzene (30.26 grams, 134.0 mmol), anhydrous potassium carbonate (28.02 grams, 203.0 mmol) and dimethylformamide (300 milliliters) was added solid 4-chloronaphthol (30.04 grams, 168.0 mmol). The mixture was stirred under a nitrogen atmosphere and heated overnight at a temperature of 105 C. The mixture was then allowed to cool and the dimethylformamide was evaporated under reduced pressure. The residue was dissolved in 1:1 ethyl acetate:ethyl ether (1.5 liters) and washed sequentially with water, 5% NaOH solution, water and brine. The organic layer was dried over Na2 SO4 and concentrated under reduced pressure to afford a crude product as a dark brown solid (48.73 grams). Decolorization with carbon and recrystallization (2x) from hexane:ethyl acetate afforded pure 4-(4-chloro-1-naphthoxy)-3,5-dichloronitrobenzene (15.84 grams, 42.98 mmol, 32%) as a yellow solid having a melting point of 121.5 C.-123 C. This material was characterized by 1 H-NMR spectroscopy as follows: 1 H-NMR (CDCl3) 8.70-8.10 (m, 2H), 8.38 (s, 2H), 7.90-7.50 (m, 2H), 7.33 (d, J=9 Hz, 1H), 6.25 (d, J=9 Hz, 1H).
  • 49
  • [ 1191-99-7 ]
  • [ 604-44-4 ]
  • [ 120649-40-3 ]
  • 50
  • [ 110-87-2 ]
  • [ 604-44-4 ]
  • [ 120649-38-9 ]
  • 51
  • [ 100-97-0 ]
  • [ 604-44-4 ]
  • [ 79576-77-5 ]
  • 52
  • [ 617-35-6 ]
  • [ 604-44-4 ]
  • [ 89666-29-5 ]
  • 53
  • [ 3724-65-0 ]
  • [ 604-44-4 ]
  • [ 111478-35-4 ]
  • 54
  • [ 50-00-0 ]
  • [ 604-44-4 ]
  • [ 81249-35-6 ]
  • 56
  • [ 50-00-0 ]
  • [ 604-44-4 ]
  • [ 81249-38-9 ]
  • 60
  • [ 80-58-0 ]
  • [ 604-44-4 ]
  • [ 155059-14-6 ]
  • 62
  • [ 604-44-4 ]
  • [ 106-95-6 ]
  • [ 153617-25-5 ]
  • 63
  • [ 604-44-4 ]
  • [ 598-72-1 ]
  • [ 155156-07-3 ]
  • 68
  • [ 604-44-4 ]
  • [ 75-08-1 ]
  • [ 91-20-3 ]
  • [ 17539-31-0 ]
  • [ 91238-74-3 ]
  • 72
  • [ 604-44-4 ]
  • [ 6655-90-9 ]
  • [ 121732-88-5 ]
  • 76
  • [ 604-44-4 ]
  • [ 606-40-6 ]
  • 77
  • [ 90-13-1 ]
  • [ 633-99-8 ]
  • [ 65253-31-8 ]
  • [ 604-44-4 ]
  • [ 606-40-6 ]
  • 78
  • [ 604-44-4 ]
  • [ 78-95-5 ]
  • [ 73826-08-1 ]
  • 79
  • [ 50-00-0 ]
  • [ 2216-67-3 ]
  • [ 604-44-4 ]
  • 4-Chlor-2-<(2-methylamino-1-naphthyl)methyl>-1-naphthol [ No CAS ]
  • Spiro<1-methyl-1,2,3,4-tetrahydro-benzo<f>chinolin-3,2'-(2'H-4'-chlornaphthalin-1'-on)> [ No CAS ]
  • 80
  • [ 604-44-4 ]
  • [ 10443-43-3 ]
  • 81
  • [ 98796-51-1 ]
  • [ 604-44-4 ]
  • Phosphorous acid (2R,3S,5R)-2-[bis-(4-methoxy-phenyl)-phenyl-methoxymethyl]-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester 4-chloro-naphthalen-1-yl ester 2-cyano-ethyl ester [ No CAS ]
  • 82
  • [ 112051-97-5 ]
  • [ 604-44-4 ]
  • [ 196930-22-0 ]
  • 84
  • [ 29708-09-6 ]
  • [ 604-44-4 ]
  • [ 198645-64-6 ]
  • 85
  • [ 110-82-7 ]
  • [ 604-44-4 ]
  • [ 64959-04-2 ]
  • [ 529-34-0 ]
  • 6-cyclohexyl-3,4-dihydronaphthalen-1(2H)-one [ No CAS ]
Same Skeleton Products
Historical Records