Home Cart 0 Sign in  

[ CAS No. 191171-55-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 191171-55-8
Chemical Structure| 191171-55-8
Structure of 191171-55-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 191171-55-8 ]

Related Doc. of [ 191171-55-8 ]

Alternatived Products of [ 191171-55-8 ]

Product Details of [ 191171-55-8 ]

CAS No. :191171-55-8 MDL No. :MFCD02179448
Formula : C12H18BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZCJRWQDZPIIYLM-UHFFFAOYSA-N
M.W : 219.09 Pubchem ID :2734652
Synonyms :

Calculated chemistry of [ 191171-55-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.32
TPSA : 44.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.12
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.336 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.348 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0496 mg/ml ; 0.000226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.79

Safety of [ 191171-55-8 ]

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 [ 191171-55-8 ]

* 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 [ 191171-55-8 ]
  • Downstream synthetic route of [ 191171-55-8 ]

[ 191171-55-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 191171-55-8 ]
  • [ 5570-18-3 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 12, p. 4897 - 4905
  • 2
  • [ 1361550-29-9 ]
  • [ 191171-55-8 ]
  • [ 142273-20-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 10, p. 2101 - 2112
  • 3
  • [ 191171-55-8 ]
  • [ 168824-94-0 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 6, p. 2781 - 2791
Same Skeleton Products
Historical Records

Pharmaceutical Intermediates of
[ 191171-55-8 ]

Imiquimod Related Intermediates

Chemical Structure| 6630-33-7

[ 6630-33-7 ]

o-Bromobenzaldehyde

Chemical Structure| 99010-24-9

[ 99010-24-9 ]

1-Isobutyl-1H-imidazo[4,5-c]quinoline

Chemical Structure| 50332-66-6

[ 50332-66-6 ]

3-Nitroquinolin-4-ol

Chemical Structure| 132521-66-5

[ 132521-66-5 ]

2,4-Dichloro-3-nitroquinoline

Chemical Structure| 39061-97-7

[ 39061-97-7 ]

4-Chloro-3-nitroquinoline

Related Functional Groups of
[ 191171-55-8 ]

Organoboron

Chemical Structure| 214360-73-3

[ 214360-73-3 ]

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.94

Chemical Structure| 210907-84-9

[ 210907-84-9 ]

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.92

Chemical Structure| 832114-08-6

[ 832114-08-6 ]

N,N-Dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.90

Chemical Structure| 171364-78-6

[ 171364-78-6 ]

N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.86

Chemical Structure| 882670-69-1

[ 882670-69-1 ]

4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.85

Aryls

Chemical Structure| 214360-73-3

[ 214360-73-3 ]

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.94

Chemical Structure| 210907-84-9

[ 210907-84-9 ]

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.92

Chemical Structure| 832114-08-6

[ 832114-08-6 ]

N,N-Dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.90

Chemical Structure| 171364-78-6

[ 171364-78-6 ]

N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.86

Chemical Structure| 882670-69-1

[ 882670-69-1 ]

4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.85

Amines

Chemical Structure| 214360-73-3

[ 214360-73-3 ]

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.94

Chemical Structure| 210907-84-9

[ 210907-84-9 ]

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.92

Chemical Structure| 832114-08-6

[ 832114-08-6 ]

N,N-Dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.90

Chemical Structure| 171364-78-6

[ 171364-78-6 ]

N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.86

Chemical Structure| 882670-69-1

[ 882670-69-1 ]

4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Similarity: 0.85