Home Cart 0 Sign in  
X

[ CAS No. 163485-86-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 163485-86-7
Chemical Structure| 163485-86-7
Chemical Structure| 163485-86-7
Structure of 163485-86-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 163485-86-7 ]

Related Doc. of [ 163485-86-7 ]

Alternatived Products of [ 163485-86-7 ]

Product Details of [ 163485-86-7 ]

CAS No. :163485-86-7 MDL No. :MFCD08741410
Formula : C9H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :ZXSUGMMMZOMZTD-UHFFFAOYSA-N
M.W : 242.50 Pubchem ID :10955755
Synonyms :

Calculated chemistry of [ 163485-86-7 ]      Expand+

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 : 0.0
Molar Refractivity : 54.45
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 3.84
Log Po/w (WLOGP) : 3.65
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 3.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.0101 mg/ml ; 0.0000417 mol/l
Class : Moderately soluble
Log S (Ali) : -3.81
Solubility : 0.0378 mg/ml ; 0.000156 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.17
Solubility : 0.00162 mg/ml ; 0.00000668 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.59

Safety of [ 163485-86-7 ]

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 [ 163485-86-7 ]

* 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 [ 163485-86-7 ]
  • Downstream synthetic route of [ 163485-86-7 ]

[ 163485-86-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 67805-67-8 ]
  • [ 163485-86-7 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1559 - 1568
[2] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2012, vol. 67, # 1, p. 75 - 84
[3] Tetrahedron Letters, 2016, vol. 57, # 43, p. 4834 - 4837
[4] Patent: US2003/166637, 2003, A1,
  • 2
  • [ 615-36-1 ]
  • [ 163485-86-7 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1559 - 1568
[2] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2012, vol. 67, # 1, p. 75 - 84
[3] Tetrahedron Letters, 2016, vol. 57, # 43, p. 4834 - 4837
  • 3
  • [ 71910-51-5 ]
  • [ 163485-86-7 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 8, p. 1559 - 1568
  • 4
  • [ 71910-51-5 ]
  • [ 163485-86-7 ]
Reference: [1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2012, vol. 67, # 1, p. 75 - 84
  • 5
  • [ 67805-67-8 ]
  • [ 163485-86-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 16, p. 5836 - 5857
  • 6
  • [ 163485-86-7 ]
  • [ 1092304-85-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 16, p. 5836 - 5857
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 163485-86-7 ]

Bromides

Chemical Structure| 1810-71-5

[ 1810-71-5 ]

6-Bromo-2-chloroquinoline

Similarity: 0.93

Chemical Structure| 3913-19-7

[ 3913-19-7 ]

6-Bromo-2-chloro-4-methylquinoline

Similarity: 0.89

Chemical Structure| 1256834-38-4

[ 1256834-38-4 ]

6-Bromo-2-chloroquinolin-4-amine

Similarity: 0.89

Chemical Structure| 132118-47-9

[ 132118-47-9 ]

7-Bromo-2-chloro-3-methylquinoline

Similarity: 0.88

Chemical Structure| 61047-43-6

[ 61047-43-6 ]

8-Bromo-2-methylquinoline

Similarity: 0.82

Chlorides

Chemical Structure| 1810-71-5

[ 1810-71-5 ]

6-Bromo-2-chloroquinoline

Similarity: 0.93

Chemical Structure| 3913-19-7

[ 3913-19-7 ]

6-Bromo-2-chloro-4-methylquinoline

Similarity: 0.89

Chemical Structure| 1256834-38-4

[ 1256834-38-4 ]

6-Bromo-2-chloroquinolin-4-amine

Similarity: 0.89

Chemical Structure| 132118-47-9

[ 132118-47-9 ]

7-Bromo-2-chloro-3-methylquinoline

Similarity: 0.88

Chemical Structure| 99455-15-9

[ 99455-15-9 ]

7-Bromo-2-chloroquinoline

Similarity: 0.82

Related Parent Nucleus of
[ 163485-86-7 ]

Quinolines

Chemical Structure| 1810-71-5

[ 1810-71-5 ]

6-Bromo-2-chloroquinoline

Similarity: 0.93

Chemical Structure| 3913-19-7

[ 3913-19-7 ]

6-Bromo-2-chloro-4-methylquinoline

Similarity: 0.89

Chemical Structure| 1256834-38-4

[ 1256834-38-4 ]

6-Bromo-2-chloroquinolin-4-amine

Similarity: 0.89

Chemical Structure| 132118-47-9

[ 132118-47-9 ]

7-Bromo-2-chloro-3-methylquinoline

Similarity: 0.88

Chemical Structure| 61047-43-6

[ 61047-43-6 ]

8-Bromo-2-methylquinoline

Similarity: 0.82