Home Cart 0 Sign in  

[ CAS No. 86-58-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 86-58-8
Chemical Structure| 86-58-8
Structure of 86-58-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 86-58-8 ]

Related Doc. of [ 86-58-8 ]

Alternatived Products of [ 86-58-8 ]

Product Details of [ 86-58-8 ]

CAS No. :86-58-8 MDL No. :MFCD01114698
Formula : C9H8BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KXJJSKYICDAICD-UHFFFAOYSA-N
M.W : 172.98 Pubchem ID :2734380
Synonyms :

Calculated chemistry of [ 86-58-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.57
TPSA : 53.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : -0.09
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : -0.17
Consensus Log Po/w : 0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.37 mg/ml ; 0.0079 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 2.72 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.448 mg/ml ; 0.00259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 86-58-8 ]

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 [ 86-58-8 ]

* 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 [ 86-58-8 ]
  • Downstream synthetic route of [ 86-58-8 ]

[ 86-58-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 86-58-8 ]
  • [ 607-35-2 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 17, p. 4828 - 4832
  • 2
  • [ 16567-18-3 ]
  • [ 121-43-7 ]
  • [ 86-58-8 ]
Reference: [1] Patent: US2016/233434, 2016, A1, . Location in patent: Paragraph 0248; 0249
  • 3
  • [ 16567-18-3 ]
  • [ 86-58-8 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 13, p. 5123 - 5131
  • 4
  • [ 16567-18-3 ]
  • [ 5419-55-6 ]
  • [ 86-58-8 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 1, p. 263 - 271
  • 5
  • [ 16567-18-3 ]
  • [ 688-74-4 ]
  • [ 86-58-8 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 498,501
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 86-58-8 ]

Organoboron

Chemical Structure| 376581-24-7

[ 376581-24-7 ]

Quinolin-6-ylboronic acid

Similarity: 0.92

Chemical Structure| 355386-94-6

[ 355386-94-6 ]

Quinolin-5-ylboronic acid

Similarity: 0.89

Chemical Structure| 371764-64-6

[ 371764-64-6 ]

Quinolin-4-ylboronic acid

Similarity: 0.83

Chemical Structure| 406463-06-7

[ 406463-06-7 ]

6-Quinolineboronic acid pinacol ester

Similarity: 0.73

Chemical Structure| 852362-25-5

[ 852362-25-5 ]

Quinoxalin-6-ylboronic acid hydrochloride

Similarity: 0.72

Related Parent Nucleus of
[ 86-58-8 ]

Quinolines

Chemical Structure| 376581-24-7

[ 376581-24-7 ]

Quinolin-6-ylboronic acid

Similarity: 0.92

Chemical Structure| 355386-94-6

[ 355386-94-6 ]

Quinolin-5-ylboronic acid

Similarity: 0.89

Chemical Structure| 371764-64-6

[ 371764-64-6 ]

Quinolin-4-ylboronic acid

Similarity: 0.83

Chemical Structure| 406463-06-7

[ 406463-06-7 ]

6-Quinolineboronic acid pinacol ester

Similarity: 0.73

Chemical Structure| 1021868-08-5

[ 1021868-08-5 ]

5-Quinolineboronic Acid Pinacol Ester

Similarity: 0.72