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. : | 841296-15-9 | MDL No. : | MFCD16660047 |
Formula : | C9H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VNDSSJJSVMYZKF-UHFFFAOYSA-N |
M.W : | 179.17 | Pubchem ID : | 46911801 |
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 : | 1.0 |
Molar Refractivity : | 47.51 |
TPSA : | 69.39 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.6 cm/s |
Log Po/w (iLOGP) : | 1.29 |
Log Po/w (XLOGP3) : | 1.11 |
Log Po/w (WLOGP) : | 0.88 |
Log Po/w (MLOGP) : | 0.7 |
Log Po/w (SILICOS-IT) : | 1.15 |
Consensus Log Po/w : | 1.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.79 |
Solubility : | 2.88 mg/ml ; 0.0161 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.16 |
Solubility : | 1.24 mg/ml ; 0.00691 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.06 |
Solubility : | 1.55 mg/ml ; 0.00867 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.39 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
[ 40800-65-5 ]
Ethyl 4-amino-3-methylbenzoate
Similarity: 0.94
[ 18595-12-5 ]
Methyl 5-amino-2-methylbenzoate
Similarity: 0.94
[ 197506-83-5 ]
Methyl 3-formyl-1H-indole-5-carboxylate
Similarity: 0.82
[ 880360-85-0 ]
Methyl 2-formyl-1H-indole-5-carboxylate
Similarity: 0.81
[ 312973-24-3 ]
Methyl 3-formyl-1H-indole-7-carboxylate
Similarity: 0.74
[ 40800-65-5 ]
Ethyl 4-amino-3-methylbenzoate
Similarity: 0.94
[ 18595-12-5 ]
Methyl 5-amino-2-methylbenzoate
Similarity: 0.94
[ 40800-65-5 ]
Ethyl 4-amino-3-methylbenzoate
Similarity: 0.94
[ 18595-12-5 ]
Methyl 5-amino-2-methylbenzoate
Similarity: 0.94