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. : | 66592-89-0 | MDL No. : | MFCD22572767 |
Formula : | C5H10ClN3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NCXJZJFDQMKRKM-UHFFFAOYSA-N |
M.W : | 179.67 | Pubchem ID : | 49778916 |
Synonyms : |
4-Isothioureidobutyronitrile hydrochloride;thioureidobutyronitrile hydrochloride;NSC 525990;4-Isothioureidobutyronitrile;Kevetrin (hydrochloride);Thioureidobutyronitrile HCl;Kevetrin hydrochloride
|
Chemical Name : | 3-Cyanopropyl carbamimidothioate hydrochloride |
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 46.75 |
TPSA : | 98.96 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) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.02 |
Log Po/w (WLOGP) : | 1.72 |
Log Po/w (MLOGP) : | 0.28 |
Log Po/w (SILICOS-IT) : | 0.28 |
Consensus Log Po/w : | 0.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.33 |
Solubility : | 8.35 mg/ml ; 0.0465 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.69 |
Solubility : | 0.369 mg/ml ; 0.00205 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.0 |
Solubility : | 17.9 mg/ml ; 0.0998 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.89 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
62.7% | Reflux | The γ-Chlorobutyronitnle (5 0 g, 48 3 mmol) and thiourea (4 04 g, 53 1 mmol) were mixed in 40 ml of water The mixture was heated to reflux for 3 to 4 hours The reaction mixture was evaporated and 20 ml of ethanol was added and then evaporated as well This was repeated three times After that, 10 ml of methanol and 30 ml of acetone were added and the mixture was stirred for one hour The crystalline material was filtered and the product was dried under high vacuum overnight to yield 544 g (30 3 mmol, yield 62 7percent) of product as white crystals, melting point 134-135°C, with purity greater than 97percent 1H NMR (300 MHz, d6DMSO) .sect. 1 89 (m, 2 H), 2 63 (t, 2H, J = 7 2 Hz), 3 23 (t, 2H, J = 7 2 Hz) 3 38 (s, 3H) 13C NMR (75 MHz) δ 15 3, 25 0, 28 8 119 8, 169 7Formula C5H10CIN3SExact Mass 179 03MoI Wt 179 67 m/e 17903 (1000percent), 18103 (321percent), 18003 (74percent), 18102 (45percent), 18203 (20percent), 18302 (15percent) C 3342, H, 561,Cl, 1973, N, 2339, S, 1785 Anal Calcd 334256123391785 Found. 33.44 5.48 23.40 18.31 |