Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 874774-41-1 | MDL No. : | MFCD03407438 |
Formula : | C8H5BrF3NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QQAWRUJXYLTDOJ-UHFFFAOYSA-N |
M.W : | 300.03 | Pubchem ID : | 26986030 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 52.19 |
TPSA : | 72.55 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.87 cm/s |
Log Po/w (iLOGP) : | 1.7 |
Log Po/w (XLOGP3) : | 3.19 |
Log Po/w (WLOGP) : | 3.9 |
Log Po/w (MLOGP) : | 0.81 |
Log Po/w (SILICOS-IT) : | 1.85 |
Consensus Log Po/w : | 2.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.79 |
Solubility : | 0.0487 mg/ml ; 0.000162 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.39 |
Solubility : | 0.0124 mg/ml ; 0.0000412 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.88 |
Solubility : | 0.395 mg/ml ; 0.00132 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.86 |
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: |
[ 453565-90-7 ]
3-Bromo-5-(trifluoromethoxy)benzoic acid
Similarity: 0.79
[ 175278-22-5 ]
4-Amino-3-(trifluoromethoxy)benzoic acid
Similarity: 0.76
[ 561304-41-4 ]
2-Amino-3-(trifluoromethoxy)benzoic acid
Similarity: 0.75
[ 457097-93-7 ]
Methyl 4-amino-3-(trifluoromethoxy)benzoate
Similarity: 0.74
[ 509142-48-7 ]
4-Bromo-2-(trifluoromethoxy)benzoic acid
Similarity: 0.74
[ 169045-04-9 ]
2-Amino-5-bromo-4-methoxybenzoic acid
Similarity: 0.81
[ 453565-90-7 ]
3-Bromo-5-(trifluoromethoxy)benzoic acid
Similarity: 0.79
[ 169044-96-6 ]
Methyl 2-amino-5-bromo-4-methoxybenzoate
Similarity: 0.79
[ 104670-74-8 ]
Methyl 2-amino-3-bromobenzoate
Similarity: 0.79
[ 606-00-8 ]
Methyl 2-amino-3,5-dibromobenzoate
Similarity: 0.79
[ 169045-04-9 ]
2-Amino-5-bromo-4-methoxybenzoic acid
Similarity: 0.81
[ 453565-90-7 ]
3-Bromo-5-(trifluoromethoxy)benzoic acid
Similarity: 0.79
[ 169044-96-6 ]
Methyl 2-amino-5-bromo-4-methoxybenzoate
Similarity: 0.79
[ 104670-74-8 ]
Methyl 2-amino-3-bromobenzoate
Similarity: 0.79
[ 606-00-8 ]
Methyl 2-amino-3,5-dibromobenzoate
Similarity: 0.79
[ 169045-04-9 ]
2-Amino-5-bromo-4-methoxybenzoic acid
Similarity: 0.81
[ 453565-90-7 ]
3-Bromo-5-(trifluoromethoxy)benzoic acid
Similarity: 0.79
[ 169044-96-6 ]
Methyl 2-amino-5-bromo-4-methoxybenzoate
Similarity: 0.79
[ 175278-22-5 ]
4-Amino-3-(trifluoromethoxy)benzoic acid
Similarity: 0.76
[ 561304-41-4 ]
2-Amino-3-(trifluoromethoxy)benzoic acid
Similarity: 0.75
[ 169045-04-9 ]
2-Amino-5-bromo-4-methoxybenzoic acid
Similarity: 0.81
[ 169044-96-6 ]
Methyl 2-amino-5-bromo-4-methoxybenzoate
Similarity: 0.79
[ 104670-74-8 ]
Methyl 2-amino-3-bromobenzoate
Similarity: 0.79
[ 606-00-8 ]
Methyl 2-amino-3,5-dibromobenzoate
Similarity: 0.79
[ 13091-43-5 ]
2-Amino-3-bromo-5-methylbenzoic acid
Similarity: 0.77
[ 169045-04-9 ]
2-Amino-5-bromo-4-methoxybenzoic acid
Similarity: 0.81
[ 453565-90-7 ]
3-Bromo-5-(trifluoromethoxy)benzoic acid
Similarity: 0.79
[ 13091-43-5 ]
2-Amino-3-bromo-5-methylbenzoic acid
Similarity: 0.77
[ 175278-22-5 ]
4-Amino-3-(trifluoromethoxy)benzoic acid
Similarity: 0.76
[ 453565-90-7 ]
3-Bromo-5-(trifluoromethoxy)benzoic acid
Similarity: 0.79
[ 175278-22-5 ]
4-Amino-3-(trifluoromethoxy)benzoic acid
Similarity: 0.76
[ 561304-41-4 ]
2-Amino-3-(trifluoromethoxy)benzoic acid
Similarity: 0.75
[ 457097-93-7 ]
Methyl 4-amino-3-(trifluoromethoxy)benzoate
Similarity: 0.74
[ 509142-48-7 ]
4-Bromo-2-(trifluoromethoxy)benzoic acid
Similarity: 0.74