Home Cart 0 Sign in  
X

[ CAS No. 328400-86-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 328400-86-8
Chemical Structure| 328400-86-8
Chemical Structure| 328400-86-8
Structure of 328400-86-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 328400-86-8 ]

Related Doc. of [ 328400-86-8 ]

Alternatived Products of [ 328400-86-8 ]

Product Details of [ 328400-86-8 ]

CAS No. :328400-86-8 MDL No. :MFCD24639271
Formula : C8H10BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :QZQKPBRFXIXISZ-UHFFFAOYSA-N
M.W : 216.08 Pubchem ID :21952559
Synonyms :

Calculated chemistry of [ 328400-86-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.0
TPSA : 35.25 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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.244 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.487 mg/ml ; 0.00225 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0835 mg/ml ; 0.000386 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 328400-86-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 328400-86-8 ]

* 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 [ 328400-86-8 ]
  • Downstream synthetic route of [ 328400-86-8 ]

[ 328400-86-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 136-90-3 ]
  • [ 328400-86-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 21, p. 5886 - 5889[2] Angew. Chem., 2017, vol. 129, p. 5980 - 5983,4
[3] Journal of Medicinal Chemistry, 2017, vol. 60, # 5, p. 1876 - 1891
  • 2
  • [ 645419-16-5 ]
  • [ 328400-86-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 5, p. 1876 - 1891
  • 3
  • [ 99-53-6 ]
  • [ 328400-86-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 21, p. 5886 - 5889[2] Angew. Chem., 2017, vol. 129, p. 5980 - 5983,4
  • 4
  • [ 50741-92-9 ]
  • [ 328400-86-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 21, p. 5886 - 5889[2] Angew. Chem., 2017, vol. 129, p. 5980 - 5983,4
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 328400-86-8 ]

Aryls

Chemical Structure| 532440-88-3

[ 532440-88-3 ]

2-Bromo-5-methoxy-4-methylaniline

Similarity: 0.96

Chemical Structure| 59557-92-5

[ 59557-92-5 ]

2-Bromo-5-methoxyaniline

Similarity: 0.87

Chemical Structure| 861084-04-0

[ 861084-04-0 ]

5-Bromo-4-methoxy-2-methylaniline

Similarity: 0.83

Chemical Structure| 35736-52-8

[ 35736-52-8 ]

2,4-Dibromo-5-methoxyaniline

Similarity: 0.82

Chemical Structure| 152626-77-2

[ 152626-77-2 ]

4-Bromo-5-methoxy-2-methylaniline

Similarity: 0.82

Bromides

Chemical Structure| 532440-88-3

[ 532440-88-3 ]

2-Bromo-5-methoxy-4-methylaniline

Similarity: 0.96

Chemical Structure| 59557-92-5

[ 59557-92-5 ]

2-Bromo-5-methoxyaniline

Similarity: 0.87

Chemical Structure| 861084-04-0

[ 861084-04-0 ]

5-Bromo-4-methoxy-2-methylaniline

Similarity: 0.83

Chemical Structure| 35736-52-8

[ 35736-52-8 ]

2,4-Dibromo-5-methoxyaniline

Similarity: 0.82

Chemical Structure| 152626-77-2

[ 152626-77-2 ]

4-Bromo-5-methoxy-2-methylaniline

Similarity: 0.82

Ethers

Chemical Structure| 532440-88-3

[ 532440-88-3 ]

2-Bromo-5-methoxy-4-methylaniline

Similarity: 0.96

Chemical Structure| 59557-92-5

[ 59557-92-5 ]

2-Bromo-5-methoxyaniline

Similarity: 0.87

Chemical Structure| 861084-04-0

[ 861084-04-0 ]

5-Bromo-4-methoxy-2-methylaniline

Similarity: 0.83

Chemical Structure| 35736-52-8

[ 35736-52-8 ]

2,4-Dibromo-5-methoxyaniline

Similarity: 0.82

Chemical Structure| 152626-77-2

[ 152626-77-2 ]

4-Bromo-5-methoxy-2-methylaniline

Similarity: 0.82

Amines

Chemical Structure| 532440-88-3

[ 532440-88-3 ]

2-Bromo-5-methoxy-4-methylaniline

Similarity: 0.96

Chemical Structure| 59557-92-5

[ 59557-92-5 ]

2-Bromo-5-methoxyaniline

Similarity: 0.87

Chemical Structure| 861084-04-0

[ 861084-04-0 ]

5-Bromo-4-methoxy-2-methylaniline

Similarity: 0.83

Chemical Structure| 35736-52-8

[ 35736-52-8 ]

2,4-Dibromo-5-methoxyaniline

Similarity: 0.82

Chemical Structure| 152626-77-2

[ 152626-77-2 ]

4-Bromo-5-methoxy-2-methylaniline

Similarity: 0.82