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. : | 83528-03-4 | MDL No. : | MFCD18071596 |
Formula : | C8H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XZXLYGAUEAPJET-UHFFFAOYSA-N |
M.W : | 149.15 | Pubchem ID : | 12836491 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.39 |
TPSA : | 52.32 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.73 cm/s |
Log Po/w (iLOGP) : | 1.24 |
Log Po/w (XLOGP3) : | 0.67 |
Log Po/w (WLOGP) : | 0.74 |
Log Po/w (MLOGP) : | 0.93 |
Log Po/w (SILICOS-IT) : | 1.46 |
Consensus Log Po/w : | 1.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.59 |
Solubility : | 3.83 mg/ml ; 0.0257 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.35 |
Solubility : | 6.74 mg/ml ; 0.0452 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.2 |
Solubility : | 0.943 mg/ml ; 0.00632 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
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: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With sodium tris(acetoxy)borohydride; In dichloromethane; at 20.0℃; for 0.5h;Inert atmosphere; | General procedure: A solution of 20 (0.1mmol) and the amino (0.12mmol), in dichloromethane (3.0mL) under argon protect was stirred at room temperature for 30min, then NaBH(OAc)3 (0.15mmol)was added and stirred at the same temperature until TLC showed no traces of the starting aldehyde 19. The solvent was removed under reduced pressure, the residue was dispersed in EtOAc (10mL) and the solution was washed with H2O (3×15mL), dried over MgSO4 and concentrated to give a target analog. |
[ 85157-21-7 ]
2-(7-Amino-2-oxo-2H-chromen-4-yl)acetic acid
Similarity: 0.82
[ 706792-04-3 ]
Methyl 3-amino-5-ethoxybenzoate
Similarity: 0.82
[ 909563-22-0 ]
Methyl 4-amino-2-isopropoxybenzoate
Similarity: 0.79
[ 57319-65-0 ]
6-Aminoisobenzofuran-1(3H)-one
Similarity: 0.79
[ 85157-21-7 ]
2-(7-Amino-2-oxo-2H-chromen-4-yl)acetic acid
Similarity: 0.82
[ 706792-04-3 ]
Methyl 3-amino-5-ethoxybenzoate
Similarity: 0.82
[ 909563-22-0 ]
Methyl 4-amino-2-isopropoxybenzoate
Similarity: 0.79
[ 57319-65-0 ]
6-Aminoisobenzofuran-1(3H)-one
Similarity: 0.79
[ 57319-65-0 ]
6-Aminoisobenzofuran-1(3H)-one
Similarity: 0.79
[ 83751-12-6 ]
Ethyl 2,3-dihydrobenzofuran-5-carboxylate
Similarity: 0.76