Home Cart 0 Sign in  

[ CAS No. 79669-49-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 79669-49-1
Chemical Structure| 79669-49-1
Structure of 79669-49-1 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 79669-49-1 ]

Related Doc. of [ 79669-49-1 ]

Alternatived Products of [ 79669-49-1 ]
Product Citations

Product Details of [ 79669-49-1 ]

CAS No. :79669-49-1 MDL No. :MFCD00267350
Formula : C8H7BrO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SEENCYZQHCUTSB-UHFFFAOYSA-N
M.W : 215.04 Pubchem ID :346004
Synonyms :

Calculated chemistry of [ 79669-49-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.07
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.176 mg/ml ; 0.000821 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.253 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.207 mg/ml ; 0.000962 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 79669-49-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 79669-49-1 ]

* 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 [ 79669-49-1 ]
  • Downstream synthetic route of [ 79669-49-1 ]

[ 79669-49-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 79669-49-1 ]
  • [ 1403254-99-8 ]
Reference: [1] Patent: US2012/264734, 2012, A1,
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Pharmaceutical Intermediates of
[ 79669-49-1 ]

Canagliflozin Intermediates

Chemical Structure| 32384-65-9

[ 32384-65-9 ]

2,3,4,6-Tetra-O-(trimethylsilyl)-D-glucono-delta-lactone

Related Functional Groups of
[ 79669-49-1 ]

Aryls

Chemical Structure| 670256-21-0

[ 670256-21-0 ]

4-Bromo-2-(hydroxymethyl)benzoic acid

Similarity: 1.00

Chemical Structure| 74346-19-3

[ 74346-19-3 ]

4-Bromo-2,6-dimethylbenzoic acid

Similarity: 0.98

Chemical Structure| 76006-33-2

[ 76006-33-2 ]

3-Bromo-2-methylbenzoic acid

Similarity: 0.96

Chemical Structure| 19725-82-7

[ 19725-82-7 ]

5-Bromo-2-(carboxymethyl)benzoic acid

Similarity: 0.96

Chemical Structure| 116-69-8

[ 116-69-8 ]

3-Bromophthalic acid

Similarity: 0.94

Bromides

Chemical Structure| 670256-21-0

[ 670256-21-0 ]

4-Bromo-2-(hydroxymethyl)benzoic acid

Similarity: 1.00

Chemical Structure| 74346-19-3

[ 74346-19-3 ]

4-Bromo-2,6-dimethylbenzoic acid

Similarity: 0.98

Chemical Structure| 76006-33-2

[ 76006-33-2 ]

3-Bromo-2-methylbenzoic acid

Similarity: 0.96

Chemical Structure| 19725-82-7

[ 19725-82-7 ]

5-Bromo-2-(carboxymethyl)benzoic acid

Similarity: 0.96

Chemical Structure| 116-69-8

[ 116-69-8 ]

3-Bromophthalic acid

Similarity: 0.94

Carboxylic Acids

Chemical Structure| 670256-21-0

[ 670256-21-0 ]

4-Bromo-2-(hydroxymethyl)benzoic acid

Similarity: 1.00

Chemical Structure| 74346-19-3

[ 74346-19-3 ]

4-Bromo-2,6-dimethylbenzoic acid

Similarity: 0.98

Chemical Structure| 76006-33-2

[ 76006-33-2 ]

3-Bromo-2-methylbenzoic acid

Similarity: 0.96

Chemical Structure| 19725-82-7

[ 19725-82-7 ]

5-Bromo-2-(carboxymethyl)benzoic acid

Similarity: 0.96

Chemical Structure| 116-69-8

[ 116-69-8 ]

3-Bromophthalic acid

Similarity: 0.94

; ;