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. : | 443649-18-1 | MDL No. : | MFCD07368062 |
Formula : | C6H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RKQMHEDPXLDUJA-UHFFFAOYSA-N |
M.W : | 124.14 | Pubchem ID : | 29921874 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 34.77 |
TPSA : | 59.14 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) : | -7.56 cm/s |
Log Po/w (iLOGP) : | 0.66 |
Log Po/w (XLOGP3) : | -0.71 |
Log Po/w (WLOGP) : | 0.01 |
Log Po/w (MLOGP) : | -0.75 |
Log Po/w (SILICOS-IT) : | 0.49 |
Consensus Log Po/w : | -0.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.59 |
Solubility : | 31.9 mg/ml ; 0.257 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.06 |
Solubility : | 109.0 mg/ml ; 0.878 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.45 |
Solubility : | 4.39 mg/ml ; 0.0354 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.2 |
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 |
---|---|---|
100% | With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 21 h; | 5-Amino-nicotinic acid methyl ester (5.7g, 30.2mmol) was dissolved in THF (150ml) and LiAIH4 (1 M in THF solution 133ml, 133mmol) added slowly at O0C. The reaction mixture was stirred at room temperature for 21 h. The reaction mixture was quenched and acidified to pH 3 using dilute HCI, and basified (pH 8) using solid Na2CO3. Solvents were removed under reduced pressure. The residue was filtered through silica gel using 20percent MeOH/DCM yielding the product 3.8g, (100percent) with LCMS purity 97percent, m/z 125 [M++H]+, by ELS |
[ 34107-46-5 ]
(6-Methylpyridin-3-yl)methanol
Similarity: 0.80
[ 102074-19-1 ]
(5-Methylpyridin-3-yl)methanol
Similarity: 0.76
[ 24242-19-1 ]
5-Amino-3-pyridinecarboxylic acid
Similarity: 0.79
[ 34107-46-5 ]
(6-Methylpyridin-3-yl)methanol
Similarity: 0.80
[ 24242-19-1 ]
5-Amino-3-pyridinecarboxylic acid
Similarity: 0.79
[ 102074-19-1 ]
(5-Methylpyridin-3-yl)methanol
Similarity: 0.76