Home Cart 0 Sign in  
X

[ CAS No. 42860-06-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 42860-06-0
Chemical Structure| 42860-06-0
Chemical Structure| 42860-06-0
Structure of 42860-06-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 42860-06-0 ]

Related Doc. of [ 42860-06-0 ]

Alternatived Products of [ 42860-06-0 ]

Product Details of [ 42860-06-0 ]

CAS No. :42860-06-0 MDL No. :MFCD12406813
Formula : C7H4BrIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VRRRMWPFDXNFBX-UHFFFAOYSA-N
M.W : 326.91 Pubchem ID :11667015
Synonyms :

Calculated chemistry of [ 42860-06-0 ]

Physicochemical Properties

Num. heavy atoms : 11
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 : 53.82
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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 3.73
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.55
Solubility : 0.00912 mg/ml ; 0.0000279 mol/l
Class : Moderately soluble
Log S (Ali) : -4.21
Solubility : 0.0204 mg/ml ; 0.0000624 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0926 mg/ml ; 0.000283 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 42860-06-0 ]

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 [ 42860-06-0 ]

* 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 [ 42860-06-0 ]
  • Downstream synthetic route of [ 42860-06-0 ]

[ 42860-06-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 586-76-5 ]
  • [ 42860-06-0 ]
Reference: [1] Synthesis, 2006, # 7, p. 1195 - 1199
  • 2
  • [ 163596-75-6 ]
  • [ 42860-06-0 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 25
  • 3
  • [ 1122-91-4 ]
  • [ 42860-06-0 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 25
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 42860-06-0 ]

Aryls

Chemical Structure| 188815-32-9

[ 188815-32-9 ]

3-Bromo-5-iodobenzoic acid

Similarity: 0.93

Chemical Structure| 249647-24-3

[ 249647-24-3 ]

Methyl 3-bromo-4-iodobenzoate

Similarity: 0.92

Chemical Structure| 28547-29-7

[ 28547-29-7 ]

2-Bromo-4-iodobenzoic acid

Similarity: 0.91

Chemical Structure| 503821-94-1

[ 503821-94-1 ]

3-Bromo-2-iodobenzoic acid

Similarity: 0.90

Chemical Structure| 21740-00-1

[ 21740-00-1 ]

5-Bromo-2-iodobenzoic acid

Similarity: 0.88

Bromides

Chemical Structure| 188815-32-9

[ 188815-32-9 ]

3-Bromo-5-iodobenzoic acid

Similarity: 0.93

Chemical Structure| 249647-24-3

[ 249647-24-3 ]

Methyl 3-bromo-4-iodobenzoate

Similarity: 0.92

Chemical Structure| 28547-29-7

[ 28547-29-7 ]

2-Bromo-4-iodobenzoic acid

Similarity: 0.91

Chemical Structure| 503821-94-1

[ 503821-94-1 ]

3-Bromo-2-iodobenzoic acid

Similarity: 0.90

Chemical Structure| 21740-00-1

[ 21740-00-1 ]

5-Bromo-2-iodobenzoic acid

Similarity: 0.88

Carboxylic Acids

Chemical Structure| 188815-32-9

[ 188815-32-9 ]

3-Bromo-5-iodobenzoic acid

Similarity: 0.93

Chemical Structure| 28547-29-7

[ 28547-29-7 ]

2-Bromo-4-iodobenzoic acid

Similarity: 0.91

Chemical Structure| 503821-94-1

[ 503821-94-1 ]

3-Bromo-2-iodobenzoic acid

Similarity: 0.90

Chemical Structure| 21740-00-1

[ 21740-00-1 ]

5-Bromo-2-iodobenzoic acid

Similarity: 0.88

Chemical Structure| 855198-37-7

[ 855198-37-7 ]

2-Bromo-3-iodobenzoic acid

Similarity: 0.88