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) ]} | {[ 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. : | 1260795-42-3 | MDL No. : | MFCD16036574 |
Formula : | C9H7BrO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XXGNIICNQUKYLR-UHFFFAOYSA-N |
M.W : | 243.05 g/mol | Pubchem ID : | 53419674 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.81 |
TPSA : | 43.37 Ų |
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) : | -6.41 cm/s |
Log Po/w (iLOGP) : | 1.97 |
Log Po/w (XLOGP3) : | 1.93 |
Log Po/w (WLOGP) : | 2.05 |
Log Po/w (MLOGP) : | 2.0 |
Log Po/w (SILICOS-IT) : | 2.54 |
Consensus Log Po/w : | 2.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.71 |
Solubility : | 0.478 mg/ml ; 0.00197 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.46 |
Solubility : | 0.834 mg/ml ; 0.00343 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.28 |
Solubility : | 0.127 mg/ml ; 0.000524 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.7 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
![]() |
[ 99548-55-7 ]
Methyl 4-bromo-2-methylbenzoate
Similarity: 1.00
[ 1016163-89-5 ]
Methyl 5-bromo-2-formylbenzoate
Similarity: 1.00
[ 90841-46-6 ]
Methyl 4-bromo-2,6-dimethylbenzoate
Similarity: 1.00
[ 5613-28-5 ]
Methyl 5-bromo-2,3-dimethylbenzoate
Similarity: 1.00
[ 79669-50-4 ]
methyl 5-bromo-2-methyl-benzoate
Similarity: 1.00
[ 99548-55-7 ]
Methyl 4-bromo-2-methylbenzoate
Similarity: 1.00
[ 1016163-89-5 ]
Methyl 5-bromo-2-formylbenzoate
Similarity: 1.00
[ 90841-46-6 ]
Methyl 4-bromo-2,6-dimethylbenzoate
Similarity: 1.00
[ 5613-28-5 ]
Methyl 5-bromo-2,3-dimethylbenzoate
Similarity: 1.00
[ 1016163-89-5 ]
Methyl 5-bromo-2-formylbenzoate
Similarity: 1.00
[ 79669-50-4 ]
methyl 5-bromo-2-methyl-benzoate
Similarity: 1.00
[ 99548-55-7 ]
Methyl 4-bromo-2-methylbenzoate
Similarity: 1.00
[ 1016163-89-5 ]
Methyl 5-bromo-2-formylbenzoate
Similarity: 1.00
[ 90841-46-6 ]
Methyl 4-bromo-2,6-dimethylbenzoate
Similarity: 1.00
[ 5613-28-5 ]
Methyl 5-bromo-2,3-dimethylbenzoate
Similarity: 1.00