Home Cart 0 Sign in  
X

[ CAS No. 93490-31-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 93490-31-4
Chemical Structure| 93490-31-4
Chemical Structure| 93490-31-4
Structure of 93490-31-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 93490-31-4 ]

Related Doc. of [ 93490-31-4 ]

Alternatived Products of [ 93490-31-4 ]

Product Details of [ 93490-31-4 ]

CAS No. :93490-31-4 MDL No. :MFCD00238559
Formula : C9H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :ROZQWTXWGPFHST-UHFFFAOYSA-N
M.W : 181.62 Pubchem ID :124511
Synonyms :

Calculated chemistry of [ 93490-31-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.8
TPSA : 25.02 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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.83
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.136 mg/ml ; 0.000751 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.271 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0171 mg/ml ; 0.0000942 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 93490-31-4 ]

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 [ 93490-31-4 ]

* 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 [ 93490-31-4 ]
  • Downstream synthetic route of [ 93490-31-4 ]

[ 93490-31-4 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 446-10-6 ]
  • [ 93490-31-4 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 14, p. 4115 - 4119
  • 2
  • [ 16024-30-9 ]
  • [ 93490-31-4 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 14, p. 4115 - 4119
  • 3
  • [ 16024-29-6 ]
  • [ 93490-31-4 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 14, p. 4115 - 4119
  • 4
  • [ 102735-88-6 ]
  • [ 93490-31-4 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 14, p. 4115 - 4119
  • 5
  • [ 4637-24-5 ]
  • [ 102735-89-7 ]
  • [ 93490-31-4 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 14, p. 4115 - 4119
  • 6
  • [ 618-86-0 ]
  • [ 93490-31-4 ]
Reference: [1] Helvetica Chimica Acta, 1988, vol. 71, p. 344 - 347
  • 7
  • [ 55910-07-1 ]
  • [ 93490-31-4 ]
Reference: [1] Helvetica Chimica Acta, 1988, vol. 71, p. 344 - 347
  • 8
  • [ 108-05-4 ]
  • [ 117970-20-4 ]
  • [ 93490-31-4 ]
Reference: [1] Helvetica Chimica Acta, 1988, vol. 71, p. 344 - 347
[2] Helvetica Chimica Acta, 1988, vol. 71, p. 344 - 347
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 93490-31-4 ]

Chlorides

Chemical Structure| 117970-23-7

[ 117970-23-7 ]

6-Chloro-4-methoxy-1H-indole

Similarity: 0.82

Chemical Structure| 25235-85-2

[ 25235-85-2 ]

4-Chloroindole

Similarity: 0.74

Chemical Structure| 162100-43-8

[ 162100-43-8 ]

4-Chloro-5-methyl-1H-indole

Similarity: 0.73

Chemical Structure| 885521-78-8

[ 885521-78-8 ]

4-Chloro-6-methyl-1H-indole

Similarity: 0.73

Chemical Structure| 101495-18-5

[ 101495-18-5 ]

4,6-Dichloro-1H-indole

Similarity: 0.72

Ethers

Chemical Structure| 117970-23-7

[ 117970-23-7 ]

6-Chloro-4-methoxy-1H-indole

Similarity: 0.82

Chemical Structure| 1076-74-0

[ 1076-74-0 ]

5-Methoxy-2-methyl-1H-indole

Similarity: 0.73

Chemical Structure| 1006-94-6

[ 1006-94-6 ]

5-Methoxyindole

Similarity: 0.72

Chemical Structure| 14430-23-0

[ 14430-23-0 ]

5,6-Dimethoxyindole

Similarity: 0.71

Chemical Structure| 1071973-95-9

[ 1071973-95-9 ]

6-Methoxy-5-methyl-1H-indole

Similarity: 0.71

Related Parent Nucleus of
[ 93490-31-4 ]

Indoles

Chemical Structure| 117970-23-7

[ 117970-23-7 ]

6-Chloro-4-methoxy-1H-indole

Similarity: 0.82

Chemical Structure| 25235-85-2

[ 25235-85-2 ]

4-Chloroindole

Similarity: 0.74

Chemical Structure| 162100-43-8

[ 162100-43-8 ]

4-Chloro-5-methyl-1H-indole

Similarity: 0.73

Chemical Structure| 1076-74-0

[ 1076-74-0 ]

5-Methoxy-2-methyl-1H-indole

Similarity: 0.73

Chemical Structure| 885521-78-8

[ 885521-78-8 ]

4-Chloro-6-methyl-1H-indole

Similarity: 0.73