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. : | 62020-02-4 | MDL No. : | MFCD08062924 |
Formula : | C6H5N3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YHXZXPVYNDFMEL-UHFFFAOYSA-N |
M.W : | 167.12 g/mol | Pubchem ID : | 10397165 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.15 |
TPSA : | 101.8 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) : | -7.4 cm/s |
Log Po/w (iLOGP) : | 0.68 |
Log Po/w (XLOGP3) : | -0.11 |
Log Po/w (WLOGP) : | 0.09 |
Log Po/w (MLOGP) : | -1.46 |
Log Po/w (SILICOS-IT) : | -1.61 |
Consensus Log Po/w : | -0.48 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.04 |
Solubility : | 15.1 mg/ml ; 0.0902 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.57 |
Solubility : | 4.45 mg/ml ; 0.0266 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.99 |
Solubility : | 17.2 mg/ml ; 0.103 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.74 |
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 |
---|---|---|
87% | With hydrogen In methanol for 8 h; | 99A was hydrogenated in MeOH with 10percent Pd/C (40 mg) with a hydrogen balloon for 8 h. The Pd/C was removed by filtration. The filtrate was condensed to give 99B (80 mg, 87percent yield). 1H NMR (400 MHz, Methanol-d4) δ ppm 6.65 (dd, J=5.71, 2.64 Hz, 1H) 7.27 (d, J=2.20 Hz, 1H) 8.03 (d, J=5.71 Hz, 1 H). |
[ 51984-61-3 ]
2-Methyl-5-nitropyridin-3-amine
Similarity: 0.75
[ 51984-61-3 ]
2-Methyl-5-nitropyridin-3-amine
Similarity: 0.75
[ 98197-88-7 ]
2-(Hydroxymethyl)-4-nitropyridine
Similarity: 0.72
[ 51984-61-3 ]
2-Methyl-5-nitropyridin-3-amine
Similarity: 0.75