Home Cart 0 Sign in  
X

[ CAS No. 135484-74-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 135484-74-1
Chemical Structure| 135484-74-1
Chemical Structure| 135484-74-1
Structure of 135484-74-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 135484-74-1 ]

Related Doc. of [ 135484-74-1 ]

Alternatived Products of [ 135484-74-1 ]

Product Details of [ 135484-74-1 ]

CAS No. :135484-74-1 MDL No. :MFCD11036195
Formula : C7H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :JGCRWLRUZUXAAN-UHFFFAOYSA-N
M.W : 200.03 Pubchem ID :15063175
Synonyms :

Calculated chemistry of [ 135484-74-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.93
TPSA : 43.09 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.412 mg/ml ; 0.00206 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.663 mg/ml ; 0.00331 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.286 mg/ml ; 0.00143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 135484-74-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 135484-74-1 ]

* 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 [ 135484-74-1 ]
  • Downstream synthetic route of [ 135484-74-1 ]

[ 135484-74-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 58579-54-7 ]
  • [ 135484-74-1 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 8, p. 2084 - 2093
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 6, p. 1565 - 1569
  • 2
  • [ 55289-35-5 ]
  • [ 135484-74-1 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 8, p. 2084 - 2093
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 6, p. 1565 - 1569
  • 3
  • [ 20357-21-5 ]
  • [ 135484-74-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 6, p. 1565 - 1569
[2] Journal of the American Chemical Society, 2003, vol. 125, # 8, p. 2084 - 2093
  • 4
  • [ 109513-33-9 ]
  • [ 135484-74-1 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 8, p. 2084 - 2093
  • 5
  • [ 109019-72-9 ]
  • [ 135484-74-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 6, p. 1565 - 1569
  • 6
  • [ 109513-33-9 ]
  • [ 135484-74-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 6, p. 1565 - 1569
  • 7
  • [ 135484-74-1 ]
  • [ 113-00-8 ]
  • [ 181871-83-0 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 8, p. 2084 - 2093
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 135484-74-1 ]

Aryls

Chemical Structure| 29124-57-0

[ 29124-57-0 ]

2-Amino-5-bromobenzaldehyde

Similarity: 0.96

Chemical Structure| 112253-70-0

[ 112253-70-0 ]

2-Amino-4-bromobenzamide

Similarity: 0.87

Chemical Structure| 50910-55-9

[ 50910-55-9 ]

2-Amino-3,5-dibromobenzaldehyde

Similarity: 0.87

Chemical Structure| 16313-66-9

[ 16313-66-9 ]

2-Amino-5-bromobenzamide

Similarity: 0.87

Chemical Structure| 29124-56-9

[ 29124-56-9 ]

1-(2-Amino-5-bromophenyl)ethanone

Similarity: 0.85

Bromides

Chemical Structure| 29124-57-0

[ 29124-57-0 ]

2-Amino-5-bromobenzaldehyde

Similarity: 0.96

Chemical Structure| 112253-70-0

[ 112253-70-0 ]

2-Amino-4-bromobenzamide

Similarity: 0.87

Chemical Structure| 50910-55-9

[ 50910-55-9 ]

2-Amino-3,5-dibromobenzaldehyde

Similarity: 0.87

Chemical Structure| 16313-66-9

[ 16313-66-9 ]

2-Amino-5-bromobenzamide

Similarity: 0.87

Chemical Structure| 29124-56-9

[ 29124-56-9 ]

1-(2-Amino-5-bromophenyl)ethanone

Similarity: 0.85

Aldehydes

Chemical Structure| 29124-57-0

[ 29124-57-0 ]

2-Amino-5-bromobenzaldehyde

Similarity: 0.96

Chemical Structure| 50910-55-9

[ 50910-55-9 ]

2-Amino-3,5-dibromobenzaldehyde

Similarity: 0.87

Chemical Structure| 59278-65-8

[ 59278-65-8 ]

2-Amino-4-bromobenzaldehyde

Similarity: 0.84

Chemical Structure| 171881-36-0

[ 171881-36-0 ]

5-Bromo-2-(dimethylamino)benzaldehyde

Similarity: 0.82

Chemical Structure| 145123-24-6

[ 145123-24-6 ]

2-Amino-3-bromobenzaldehyde

Similarity: 0.80

Amines

Chemical Structure| 29124-57-0

[ 29124-57-0 ]

2-Amino-5-bromobenzaldehyde

Similarity: 0.96

Chemical Structure| 112253-70-0

[ 112253-70-0 ]

2-Amino-4-bromobenzamide

Similarity: 0.87

Chemical Structure| 50910-55-9

[ 50910-55-9 ]

2-Amino-3,5-dibromobenzaldehyde

Similarity: 0.87

Chemical Structure| 16313-66-9

[ 16313-66-9 ]

2-Amino-5-bromobenzamide

Similarity: 0.87

Chemical Structure| 29124-56-9

[ 29124-56-9 ]

1-(2-Amino-5-bromophenyl)ethanone

Similarity: 0.85