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. : | 79389-39-2 | MDL No. : | MFCD22201093 |
Formula : | C7H16ClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XCLFCWFKPOQAHM-HHQFNNIRSA-N |
M.W : | 149.66 | Pubchem ID : | 67278079 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.32 |
TPSA : | 26.02 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) : | -5.52 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.38 |
Log Po/w (WLOGP) : | 2.33 |
Log Po/w (MLOGP) : | 1.83 |
Log Po/w (SILICOS-IT) : | 1.32 |
Consensus Log Po/w : | 1.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.27 |
Solubility : | 0.809 mg/ml ; 0.0054 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.405 mg/ml ; 0.00271 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.06 |
Solubility : | 13.2 mg/ml ; 0.0879 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.1 |
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 |
---|---|---|
65.5% | With hydrogen In ethanol for 24 h; | To a solution of (lS',2i?)-2-methyl-N-((S)-l-phenylethyl)cyclohexanamine hydrochloride (2Og) (16 g) in EtOH (200 niL) was added Pd/C (10percent) (3.2 g) and hydrogenated at 50 psi for 24 h. The catalyst was removed by filtration through Celite and the filtrate concentrated in vacuo to give product as a white solid, which was recrystallized from EtOH/ether, to give (lS,2R)-2- Methylcyclohexanamine (2Oh) (6.46 g, 68.5 percent) as an off-white solid; mp 241.4 °C; 1H NMR (300 MHz, DMSO) δ 8.05 (s, 3H), 3.14 (m, IH), 1.98 (m, IH), 1.62 (m, 3H), 1.44 (m 3H), 1.31 (m, 2H), 0.92 (d, J= 7.5, 3H). MS (ES+): 114.3 (M+ 1); [α]D = -7.36, (c, 1.25, EtOH); Analysis: Calcd for C7H15N.bul. HCl: C, 56.18; H, 10.78; N, 9.36; Cl, 23.69; Found: C, 55.84; H, 10.8; N, 9.31; Cl, 24.06. |
[ 39245-79-9 ]
exo-Bicyclo[2.2.1]heptan-2-amine hydrochloride
Similarity: 0.94
[ 33483-66-8 ]
cis-4-Methylcyclohexanamine hydrochloride
Similarity: 0.94
[ 33483-65-7 ]
trans-4-Methylcyclohexanamine hydrochloride
Similarity: 0.94
[ 5471-54-5 ]
1-Cyclohexylpropan-2-amine hydrochloride
Similarity: 0.94
[ 178033-78-8 ]
(S)-1-Cyclopropylethan-1-amine hydrochloride
Similarity: 0.89
[ 39245-79-9 ]
exo-Bicyclo[2.2.1]heptan-2-amine hydrochloride
Similarity: 0.94
[ 33483-66-8 ]
cis-4-Methylcyclohexanamine hydrochloride
Similarity: 0.94
[ 33483-65-7 ]
trans-4-Methylcyclohexanamine hydrochloride
Similarity: 0.94
[ 5471-54-5 ]
1-Cyclohexylpropan-2-amine hydrochloride
Similarity: 0.94
[ 178033-78-8 ]
(S)-1-Cyclopropylethan-1-amine hydrochloride
Similarity: 0.89