Home Cart 0 Sign in  
X

[ CAS No. 60468-54-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 60468-54-4
Chemical Structure| 60468-54-4
Chemical Structure| 60468-54-4
Structure of 60468-54-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 60468-54-4 ]

Related Doc. of [ 60468-54-4 ]

Alternatived Products of [ 60468-54-4 ]

Product Details of [ 60468-54-4 ]

CAS No. :60468-54-4 MDL No. :MFCD00007165
Formula : C8H8ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XZNDXQGZPOZITR-UHFFFAOYSA-N
M.W : 185.61 Pubchem ID :108947
Synonyms :

Calculated chemistry of [ 60468-54-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.99
TPSA : 45.82 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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 2.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.176 mg/ml ; 0.000946 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0628 mg/ml ; 0.000338 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.121 mg/ml ; 0.00065 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 60468-54-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 60468-54-4 ]

* 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.

  • Upstream synthesis route of [ 60468-54-4 ]
  • Downstream synthetic route of [ 60468-54-4 ]

[ 60468-54-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 60468-54-4 ]
  • [ 23876-15-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1985, vol. 28, # 10, p. 1533 - 1536
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 60468-54-4 ]

Aryls

Chemical Structure| 74367-78-5

[ 74367-78-5 ]

1-(Chloromethyl)-3,5-dinitrobenzene

Similarity: 0.92

Chemical Structure| 64823-22-9

[ 64823-22-9 ]

3,4-Dimethyl-5-nitroaniline

Similarity: 0.80

Chemical Structure| 34633-69-7

[ 34633-69-7 ]

1-Chloro-2,5-dimethyl-4-nitrobenzene

Similarity: 0.79

Chemical Structure| 13290-74-9

[ 13290-74-9 ]

1-Chloro-2-methyl-4-nitrobenzene

Similarity: 0.79

Chemical Structure| 7369-50-8

[ 7369-50-8 ]

1-Ethyl-3-nitrobenzene

Similarity: 0.78

Chlorides

Chemical Structure| 74367-78-5

[ 74367-78-5 ]

1-(Chloromethyl)-3,5-dinitrobenzene

Similarity: 0.92

Chemical Structure| 34633-69-7

[ 34633-69-7 ]

1-Chloro-2,5-dimethyl-4-nitrobenzene

Similarity: 0.79

Chemical Structure| 13290-74-9

[ 13290-74-9 ]

1-Chloro-2-methyl-4-nitrobenzene

Similarity: 0.79

Chemical Structure| 13711-22-3

[ 13711-22-3 ]

1-Chloro-2,5-dimethyl-3-nitrobenzene

Similarity: 0.78

Chemical Structure| 16582-38-0

[ 16582-38-0 ]

1-Chloro-3-methyl-5-nitrobenzene

Similarity: 0.77

Benzyl Chlorides

Chemical Structure| 74367-78-5

[ 74367-78-5 ]

1-(Chloromethyl)-3,5-dinitrobenzene

Similarity: 0.92

Chemical Structure| 1214344-25-8

[ 1214344-25-8 ]

1-(Chloromethyl)-3-fluoro-5-nitrobenzene

Similarity: 0.75

Chemical Structure| 1020718-00-6

[ 1020718-00-6 ]

1-(Chloromethyl)-2-fluoro-3-nitrobenzene

Similarity: 0.72

Chemical Structure| 20274-70-8

[ 20274-70-8 ]

4-(Chloromethyl)-1-fluoro-2-nitrobenzene

Similarity: 0.72

Chemical Structure| 16644-30-7

[ 16644-30-7 ]

3-(Chloromethyl)-2-hydroxy-5-nitrobenzaldehyde

Similarity: 0.65

Nitroes

Chemical Structure| 74367-78-5

[ 74367-78-5 ]

1-(Chloromethyl)-3,5-dinitrobenzene

Similarity: 0.92

Chemical Structure| 64823-22-9

[ 64823-22-9 ]

3,4-Dimethyl-5-nitroaniline

Similarity: 0.80

Chemical Structure| 34633-69-7

[ 34633-69-7 ]

1-Chloro-2,5-dimethyl-4-nitrobenzene

Similarity: 0.79

Chemical Structure| 13290-74-9

[ 13290-74-9 ]

1-Chloro-2-methyl-4-nitrobenzene

Similarity: 0.79

Chemical Structure| 7369-50-8

[ 7369-50-8 ]

1-Ethyl-3-nitrobenzene

Similarity: 0.78