Home Cart 0 Sign in  
X

[ CAS No. 201849-13-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 201849-13-0
Chemical Structure| 201849-13-0
Chemical Structure| 201849-13-0
Structure of 201849-13-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 201849-13-0 ]

Related Doc. of [ 201849-13-0 ]

Alternatived Products of [ 201849-13-0 ]

Product Details of [ 201849-13-0 ]

CAS No. :201849-13-0 MDL No. :MFCD00142590
Formula : C6H2BrClF2 Boiling Point : -
Linear Structure Formula :- InChI Key :LVPMWOPCTHLVRH-UHFFFAOYSA-N
M.W : 227.43 Pubchem ID :2773256
Synonyms :

Calculated chemistry of [ 201849-13-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.07
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 4.22
Log Po/w (MLOGP) : 4.48
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 3.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0313 mg/ml ; 0.000138 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.172 mg/ml ; 0.000757 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.43
Solubility : 0.00843 mg/ml ; 0.0000371 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 201849-13-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 201849-13-0 ]

* 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 [ 201849-13-0 ]
  • Downstream synthetic route of [ 201849-13-0 ]

[ 201849-13-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 348-57-2 ]
  • [ 201849-13-0 ]
Reference: [1] Patent: WO2004/14893, 2004, A2, . Location in patent: Page 79
  • 2
  • [ 348-57-2 ]
  • [ 116-16-5 ]
  • [ 201849-13-0 ]
Reference: [1] Patent: US2002/49192, 2002, A1,
[2] Patent: US6387928, 2002, B1,
[3] Patent: US6329391, 2001, B1,
  • 3
  • [ 109-72-8 ]
  • [ 348-57-2 ]
  • [ 108-18-9 ]
  • [ 201849-13-0 ]
Reference: [1] Patent: US6348624, 2002, B1, . Location in patent: Page column 10
  • 4
  • [ 109-72-8 ]
  • [ 201849-13-0 ]
  • [ 124-38-9 ]
  • [ 112857-68-8 ]
Reference: [1] Patent: US6348624, 2002, B1, . Location in patent: Page column 11
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 201849-13-0 ]

Fluorinated Building Blocks

Chemical Structure| 144584-65-6

[ 144584-65-6 ]

1-Bromo-3-chloro-2-fluorobenzene

Similarity: 0.92

Chemical Structure| 176673-72-6

[ 176673-72-6 ]

5-Bromo-2-chloro-1,3-difluorobenzene

Similarity: 0.88

Chemical Structure| 17318-08-0

[ 17318-08-0 ]

5-Bromo-1,3-dichloro-2-fluorobenzene

Similarity: 0.88

Chemical Structure| 914636-89-8

[ 914636-89-8 ]

1-Bromo-5-chloro-2,4-difluorobenzene

Similarity: 0.88

Chemical Structure| 1996-30-1

[ 1996-30-1 ]

3-Bromo-4-fluorochlorobenzene

Similarity: 0.86

Aryls

Chemical Structure| 144584-65-6

[ 144584-65-6 ]

1-Bromo-3-chloro-2-fluorobenzene

Similarity: 0.92

Chemical Structure| 176673-72-6

[ 176673-72-6 ]

5-Bromo-2-chloro-1,3-difluorobenzene

Similarity: 0.88

Chemical Structure| 17318-08-0

[ 17318-08-0 ]

5-Bromo-1,3-dichloro-2-fluorobenzene

Similarity: 0.88

Chemical Structure| 914636-89-8

[ 914636-89-8 ]

1-Bromo-5-chloro-2,4-difluorobenzene

Similarity: 0.88

Chemical Structure| 1996-30-1

[ 1996-30-1 ]

3-Bromo-4-fluorochlorobenzene

Similarity: 0.86

Bromides

Chemical Structure| 144584-65-6

[ 144584-65-6 ]

1-Bromo-3-chloro-2-fluorobenzene

Similarity: 0.92

Chemical Structure| 176673-72-6

[ 176673-72-6 ]

5-Bromo-2-chloro-1,3-difluorobenzene

Similarity: 0.88

Chemical Structure| 17318-08-0

[ 17318-08-0 ]

5-Bromo-1,3-dichloro-2-fluorobenzene

Similarity: 0.88

Chemical Structure| 914636-89-8

[ 914636-89-8 ]

1-Bromo-5-chloro-2,4-difluorobenzene

Similarity: 0.88

Chemical Structure| 1996-30-1

[ 1996-30-1 ]

3-Bromo-4-fluorochlorobenzene

Similarity: 0.86

Chlorides

Chemical Structure| 144584-65-6

[ 144584-65-6 ]

1-Bromo-3-chloro-2-fluorobenzene

Similarity: 0.92

Chemical Structure| 176673-72-6

[ 176673-72-6 ]

5-Bromo-2-chloro-1,3-difluorobenzene

Similarity: 0.88

Chemical Structure| 17318-08-0

[ 17318-08-0 ]

5-Bromo-1,3-dichloro-2-fluorobenzene

Similarity: 0.88

Chemical Structure| 914636-89-8

[ 914636-89-8 ]

1-Bromo-5-chloro-2,4-difluorobenzene

Similarity: 0.88

Chemical Structure| 1996-30-1

[ 1996-30-1 ]

3-Bromo-4-fluorochlorobenzene

Similarity: 0.86