Home Cart 0 Sign in  
X

[ CAS No. 23003-29-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 23003-29-4
Chemical Structure| 23003-29-4
Chemical Structure| 23003-29-4
Structure of 23003-29-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 23003-29-4 ]

Related Doc. of [ 23003-29-4 ]

Alternatived Products of [ 23003-29-4 ]

Product Details of [ 23003-29-4 ]

CAS No. :23003-29-4 MDL No. :MFCD09753265
Formula : C6H5Br2NO Boiling Point : -
Linear Structure Formula :- InChI Key :BUEXQMBXOSVCIO-UHFFFAOYSA-N
M.W : 266.92 Pubchem ID :14760578
Synonyms :

Calculated chemistry of [ 23003-29-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.63
TPSA : 33.12 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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.58
Solubility : 0.0697 mg/ml ; 0.000261 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.296 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0765 mg/ml ; 0.000286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.95

Safety of [ 23003-29-4 ]

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 [ 23003-29-4 ]

* 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 [ 23003-29-4 ]
  • Downstream synthetic route of [ 23003-29-4 ]

[ 23003-29-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 109-72-8 ]
  • [ 23003-29-4 ]
  • [ 91251-81-9 ]
  • [ 23003-35-2 ]
Reference: [1] Synlett, 2003, # 11, p. 1678 - 1682
  • 2
  • [ 1121-78-4 ]
  • [ 23003-29-4 ]
  • [ 23003-35-2 ]
Reference: [1] Synlett, 2003, # 11, p. 1678 - 1682
  • 3
  • [ 23003-29-4 ]
  • [ 594-19-4 ]
  • [ 23003-35-2 ]
  • [ 63688-35-7 ]
Reference: [1] Synlett, 2003, # 11, p. 1678 - 1682
  • 4
  • [ 23003-29-4 ]
  • [ 920-36-5 ]
  • [ 23003-35-2 ]
  • [ 14159-52-5 ]
Reference: [1] Synlett, 2003, # 11, p. 1678 - 1682
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 23003-29-4 ]

Bromides

Chemical Structure| 188923-75-3

[ 188923-75-3 ]

4,6-Dibromo-2-methylpyridin-3-ol

Similarity: 0.95

Chemical Structure| 23003-35-2

[ 23003-35-2 ]

2-Bromo-6-methylpyridin-3-ol

Similarity: 0.89

Chemical Structure| 24207-22-5

[ 24207-22-5 ]

2-Bromo-3-methoxy-6-methylpyridine

Similarity: 0.82

Chemical Structure| 1256811-26-3

[ 1256811-26-3 ]

4-Bromo-6-methylpyridin-3-ol

Similarity: 0.81

Chemical Structure| 129611-31-0

[ 129611-31-0 ]

2,4-Dibromopyridin-3-ol

Similarity: 0.81

Alcohols

Chemical Structure| 188923-75-3

[ 188923-75-3 ]

4,6-Dibromo-2-methylpyridin-3-ol

Similarity: 0.95

Chemical Structure| 23003-35-2

[ 23003-35-2 ]

2-Bromo-6-methylpyridin-3-ol

Similarity: 0.89

Chemical Structure| 6602-34-2

[ 6602-34-2 ]

2,4,6-Tribromopyridin-3-ol

Similarity: 0.81

Chemical Structure| 1256811-26-3

[ 1256811-26-3 ]

4-Bromo-6-methylpyridin-3-ol

Similarity: 0.81

Chemical Structure| 129611-31-0

[ 129611-31-0 ]

2,4-Dibromopyridin-3-ol

Similarity: 0.81

Related Parent Nucleus of
[ 23003-29-4 ]

Pyridines

Chemical Structure| 188923-75-3

[ 188923-75-3 ]

4,6-Dibromo-2-methylpyridin-3-ol

Similarity: 0.95

Chemical Structure| 23003-35-2

[ 23003-35-2 ]

2-Bromo-6-methylpyridin-3-ol

Similarity: 0.89

Chemical Structure| 24207-22-5

[ 24207-22-5 ]

2-Bromo-3-methoxy-6-methylpyridine

Similarity: 0.82

Chemical Structure| 1256811-26-3

[ 1256811-26-3 ]

4-Bromo-6-methylpyridin-3-ol

Similarity: 0.81

Chemical Structure| 129611-31-0

[ 129611-31-0 ]

2,4-Dibromopyridin-3-ol

Similarity: 0.81