Home Cart 0 Sign in  
X

[ CAS No. 147034-01-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 147034-01-3
Chemical Structure| 147034-01-3
Chemical Structure| 147034-01-3
Structure of 147034-01-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 147034-01-3 ]

Related Doc. of [ 147034-01-3 ]

Alternatived Products of [ 147034-01-3 ]

Product Details of [ 147034-01-3 ]

CAS No. :147034-01-3 MDL No. :MFCD12031827
Formula : C7H6Br2O Boiling Point : -
Linear Structure Formula :- InChI Key :QEKPWRNDDHNEJE-UHFFFAOYSA-N
M.W : 265.93 Pubchem ID :14948119
Synonyms :

Calculated chemistry of [ 147034-01-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.97
TPSA : 20.23 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.146 mg/ml ; 0.000551 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 1.43 mg/ml ; 0.00538 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.031 mg/ml ; 0.000117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.46

Safety of [ 147034-01-3 ]

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 [ 147034-01-3 ]

* 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 [ 147034-01-3 ]
  • Downstream synthetic route of [ 147034-01-3 ]

[ 147034-01-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 147034-01-3 ]
  • [ 74553-29-0 ]
Reference: [1] Synlett, 2002, # 12, p. 2041 - 2042
[2] Angewandte Chemie - International Edition, 2003, vol. 42, # 41, p. 5063 - 5066
  • 2
  • [ 610-71-9 ]
  • [ 147034-01-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 12, p. 3563 - 3580
[2] Organic Letters, 2018, vol. 20, # 11, p. 3310 - 3313
  • 3
  • [ 57381-43-8 ]
  • [ 147034-01-3 ]
Reference: [1] European Journal of Organic Chemistry, 2008, # 21, p. 3627 - 3634
  • 4
  • [ 76008-76-9 ]
  • [ 147034-01-3 ]
YieldReaction ConditionsOperation in experiment
35 g at 0℃; for 32 h; Reflux To a stirred solution of 2,5-dibromo-benzoic acid ethyl ester (90 g, 290 mmol) in ethanol (900 mL) at 0 °C is added sodium borohydride (33 g, 880 mmol). The mixture is stirred at room temperature for 12 hr and then refluxed for 20 hr. The solvent is removed and water is added to the residue. The mixture is extracted with EtOAc and the organic layers are combined and concentrated to give the crude product. Purification by flash column chromatography affords 35 g of (2,5-dibromo-phenyl)-methanol.
Reference: [1] Patent: WO2016/89800, 2016, A1, . Location in patent: Page/Page column 61
  • 5
  • [ 615-59-8 ]
  • [ 147034-01-3 ]
Reference: [1] Synthesis, 1993, # 1, p. 43 - 44
  • 6
  • [ 147033-99-6 ]
  • [ 147034-01-3 ]
Reference: [1] Synthesis, 1993, # 1, p. 43 - 44
  • 7
  • [ 74553-29-0 ]
  • [ 147034-01-3 ]
Reference: [1] Synthesis, 1993, # 1, p. 43 - 44
  • 8
  • [ 111-25-1 ]
  • [ 74553-29-0 ]
  • [ 147034-01-3 ]
Reference: [1] Synthesis, 1993, # 1, p. 43 - 44
[2] Synthesis, 1993, # 1, p. 43 - 44
  • 9
  • [ 147034-01-3 ]
  • [ 203314-28-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 12, p. 3563 - 3580
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 147034-01-3 ]

Aryls

Chemical Structure| 149104-89-2

[ 149104-89-2 ]

(4-Bromo-3-methylphenyl)methanol

Similarity: 0.97

Chemical Structure| 1013031-65-6

[ 1013031-65-6 ]

(2,6-Dibromophenyl)methanol

Similarity: 0.95

Chemical Structure| 873-75-6

[ 873-75-6 ]

(4-Bromophenyl)methanol

Similarity: 0.89

Chemical Structure| 666747-04-2

[ 666747-04-2 ]

3-Bromo-4-(hydroxymethyl)phenol

Similarity: 0.88

Chemical Structure| 68120-35-4

[ 68120-35-4 ]

(3-Bromo-4-methylphenyl)methanol

Similarity: 0.86

Bromides

Chemical Structure| 149104-89-2

[ 149104-89-2 ]

(4-Bromo-3-methylphenyl)methanol

Similarity: 0.97

Chemical Structure| 1013031-65-6

[ 1013031-65-6 ]

(2,6-Dibromophenyl)methanol

Similarity: 0.95

Chemical Structure| 873-75-6

[ 873-75-6 ]

(4-Bromophenyl)methanol

Similarity: 0.89

Chemical Structure| 666747-04-2

[ 666747-04-2 ]

3-Bromo-4-(hydroxymethyl)phenol

Similarity: 0.88

Chemical Structure| 1402667-16-6

[ 1402667-16-6 ]

4-Bromo-1,3-dihydroisobenzofuran

Similarity: 0.88

Alcohols

Chemical Structure| 149104-89-2

[ 149104-89-2 ]

(4-Bromo-3-methylphenyl)methanol

Similarity: 0.97

Chemical Structure| 1013031-65-6

[ 1013031-65-6 ]

(2,6-Dibromophenyl)methanol

Similarity: 0.95

Chemical Structure| 873-75-6

[ 873-75-6 ]

(4-Bromophenyl)methanol

Similarity: 0.89

Chemical Structure| 666747-04-2

[ 666747-04-2 ]

3-Bromo-4-(hydroxymethyl)phenol

Similarity: 0.88

Chemical Structure| 68120-35-4

[ 68120-35-4 ]

(3-Bromo-4-methylphenyl)methanol

Similarity: 0.86