Home Cart 0 Sign in  
X

[ CAS No. 633-12-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 633-12-5
Chemical Structure| 633-12-5
Chemical Structure| 633-12-5
Structure of 633-12-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 633-12-5 ]

Related Doc. of [ 633-12-5 ]

Alternatived Products of [ 633-12-5 ]

Product Details of [ 633-12-5 ]

CAS No. :633-12-5 MDL No. :MFCD00059882
Formula : C7H3Br3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GHVMJSHEGZYRQL-UHFFFAOYSA-N
M.W : 358.81 Pubchem ID :246577
Synonyms :

Calculated chemistry of [ 633-12-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.5
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 4.27
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 3.79
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 3.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.06
Solubility : 0.00313 mg/ml ; 0.00000874 mol/l
Class : Moderately soluble
Log S (Ali) : -4.77
Solubility : 0.00616 mg/ml ; 0.0000172 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.28
Solubility : 0.0187 mg/ml ; 0.0000522 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.36

Safety of [ 633-12-5 ]

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

Application In Synthesis of [ 633-12-5 ]

* 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 [ 633-12-5 ]
  • Downstream synthetic route of [ 633-12-5 ]

[ 633-12-5 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 626-39-1 ]
  • [ 124-38-9 ]
  • [ 633-12-5 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 23, p. 4625 - 4629
[2] Tetrahedron Letters, 1997, vol. 38, # 9, p. 1559 - 1562
  • 2
  • [ 124-38-9 ]
  • [ 634-89-9 ]
  • [ 633-12-5 ]
  • [ 87976-24-7 ]
  • [ 87976-25-8 ]
Reference: [1] European Journal of Organic Chemistry, 2001, # 14, p. 2771 - 2777
  • 3
  • [ 147-82-0 ]
  • [ 633-12-5 ]
Reference: [1] Monatshefte fuer Chemie, 1897, vol. 18, p. 217
[2] Chemische Berichte, 1894, vol. 27, p. 514[3] Journal of the Chemical Society, 1895, vol. 67, p. 595
[4] Monatshefte fuer Chemie, 1897, vol. 18, p. 217
[5] Journal of the American Chemical Society, 1938, vol. 60, p. 2269,2271
  • 4
  • [ 35851-93-5 ]
  • [ 633-12-5 ]
Reference: [1] Journal of the American Chemical Society, 1938, vol. 60, p. 2269,2271
[2] Monatshefte fuer Chemie, 1897, vol. 18, p. 217
[3] Chemische Berichte, 1894, vol. 27, p. 514[4] Journal of the Chemical Society, 1895, vol. 67, p. 595
  • 5
  • [ 108-36-1 ]
  • [ 633-12-5 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 23, p. 4625 - 4629
  • 6
  • [ 650598-46-2 ]
  • [ 633-12-5 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 23, p. 4625 - 4629
  • 7
  • [ 722540-83-2 ]
  • [ 633-12-5 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 23, p. 4625 - 4629
  • 8
  • [ 626-39-1 ]
  • [ 633-12-5 ]
Reference: [1] European Journal of Organic Chemistry, 2001, # 14, p. 2771 - 2777
  • 9
  • [ 363598-44-1 ]
  • [ 633-12-5 ]
Reference: [1] European Journal of Organic Chemistry, 2001, # 14, p. 2771 - 2777
  • 10
  • [ 54459-64-2 ]
  • [ 633-12-5 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1935, vol. <2> 142, p. 291,299
  • 11
  • [ 124-38-9 ]
  • [ 615-54-3 ]
  • [ 633-12-5 ]
  • [ 21739-99-1 ]
Reference: [1] European Journal of Organic Chemistry, 2001, # 14, p. 2771 - 2777
  • 12
  • [ 6320-40-7 ]
  • [ 633-12-5 ]
Reference: [1] Journal of the Chemical Society, 1914, vol. 105, p. 515
[2] Journal fuer Praktische Chemie (Leipzig), 1935, vol. <2> 142, p. 291,299
  • 13
  • [ 861518-86-7 ]
  • [ 633-12-5 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1924, vol. 33, p. 132[2] Chem. Zentralbl., 1924, vol. 95, # II, p. 1342
  • 14
  • [ 100-44-7 ]
  • [ 633-12-5 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1924, vol. 33, p. 132[2] Chem. Zentralbl., 1924, vol. 95, # II, p. 1342
  • 15
  • [ 45859-98-1 ]
  • [ 633-12-5 ]
Reference: [1] Chem. Zentralbl., 1912, vol. 83, # II, p. 1965
  • 16
  • [ 6628-84-8 ]
  • [ 633-12-5 ]
Reference: [1] Chemische Berichte, 1877, vol. 10, p. 1708
  • 17
  • [ 861605-41-6 ]
  • [ 633-12-5 ]
Reference: [1] Chem. Zentralbl., 1912, vol. 83, # II, p. 1965
  • 18
  • [ 861518-86-7 ]
  • [ 7697-37-2 ]
  • [ 633-12-5 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1924, vol. 33, p. 132[2] Chem. Zentralbl., 1924, vol. 95, # II, p. 1342
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 633-12-5 ]

Aryls

Chemical Structure| 6967-82-4

[ 6967-82-4 ]

2-Bromo-5-methylbenzoic acid

Similarity: 0.97

Chemical Structure| 53663-39-1

[ 53663-39-1 ]

2-Bromo-3-methylbenzoic acid

Similarity: 0.97

Chemical Structure| 6939-93-1

[ 6939-93-1 ]

4-Bromoisophthalic acid

Similarity: 0.97

Chemical Structure| 22433-91-6

[ 22433-91-6 ]

2-Bromoisophthalic acid

Similarity: 0.97

Chemical Structure| 7697-33-8

[ 7697-33-8 ]

2-Bromo-3,5-dimethylbenzoic acid

Similarity: 0.97

Bromides

Chemical Structure| 6967-82-4

[ 6967-82-4 ]

2-Bromo-5-methylbenzoic acid

Similarity: 0.97

Chemical Structure| 53663-39-1

[ 53663-39-1 ]

2-Bromo-3-methylbenzoic acid

Similarity: 0.97

Chemical Structure| 6939-93-1

[ 6939-93-1 ]

4-Bromoisophthalic acid

Similarity: 0.97

Chemical Structure| 22433-91-6

[ 22433-91-6 ]

2-Bromoisophthalic acid

Similarity: 0.97

Chemical Structure| 7697-33-8

[ 7697-33-8 ]

2-Bromo-3,5-dimethylbenzoic acid

Similarity: 0.97

Carboxylic Acids

Chemical Structure| 6967-82-4

[ 6967-82-4 ]

2-Bromo-5-methylbenzoic acid

Similarity: 0.97

Chemical Structure| 53663-39-1

[ 53663-39-1 ]

2-Bromo-3-methylbenzoic acid

Similarity: 0.97

Chemical Structure| 6939-93-1

[ 6939-93-1 ]

4-Bromoisophthalic acid

Similarity: 0.97

Chemical Structure| 22433-91-6

[ 22433-91-6 ]

2-Bromoisophthalic acid

Similarity: 0.97

Chemical Structure| 7697-33-8

[ 7697-33-8 ]

2-Bromo-3,5-dimethylbenzoic acid

Similarity: 0.97