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. : | 565456-77-1 | MDL No. : | MFCD11865137 |
Formula : | C9H16ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FKVUDBWXNAFSPB-MKXDVQRUSA-N |
M.W : | 205.68 | Pubchem ID : | 11229498 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.89 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.86 |
TPSA : | 38.33 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) : | -6.28 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.8 |
Log Po/w (WLOGP) : | 0.82 |
Log Po/w (MLOGP) : | 1.31 |
Log Po/w (SILICOS-IT) : | 0.98 |
Consensus Log Po/w : | 0.98 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.12 |
Solubility : | 1.57 mg/ml ; 0.00763 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.22 |
Solubility : | 1.23 mg/ml ; 0.00597 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.45 |
Solubility : | 7.23 mg/ml ; 0.0352 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.62 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
Multi-step reaction with 6 steps 1: BOP; N-methylmorpholine / CH2Cl2; dimethylformamide / 24 h / 20 °C 2: HCl / dioxane / 3 h / 20 °C 3: CH2Cl2 / 20 °C 4: LiOH*H2O / tetrahydrofuran; H2O / 3 h / 20 °C 5: EDCI; HOOBt; N-methylmorpholine / dimethylformamide; CH2Cl2 / 48 h / -20 °C 6: dichloroacetic acid; EDCI; DMSO / toluene / 4 h / 20 °C | ||
Multi-step reaction with 4 steps 1.1: N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol / dichloromethane / 0.17 h / 0 - 5 °C 1.2: 6 h / 25 - 30 °C 2.1: water; lithium hydroxide monohydrate / tetrahydrofuran / 6 h / 25 - 30 °C 3.1: N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol; dicyclohexyl-carbodiimide / dichloromethane / 5 h / 0 - 30 °C 4.1: Dess-Martin periodane / dichloromethane / 0 - 30 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 1 h / 0 - 20 °C / Inert atmosphere 2: lithium hydroxide / tetrahydrofuran; water / 3 h / 0 - 20 °C 3: hydrogenchloride / 1,4-dioxane / 6 h / 0 - 20 °C 4: triethylamine / dichloromethane / 2 h / 0 - 20 °C 5: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.5 h / 0 - 20 °C / Inert atmosphere 6: Burgess Reagent / dichloromethane / 0.5 h / Reflux | ||
Multi-step reaction with 4 steps 1: benzotriazol-1-ol; 4-methyl-morpholine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 0 - 23 °C / Inert atmosphere 2: zinc(II) chloride / dichloromethane / 12 h / 23 °C / Inert atmosphere 3: lithium hydroxide monohydrate / tetrahydrofuran / 1 h / 0 - 23 °C / Inert atmosphere 4: 4-methyl-morpholine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 730 min / 0 - 23 °C / Inert atmosphere |
[ 927679-50-3 ]
(1R,2S,5S)-rel-Methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride
Similarity: 0.98
[ 200006-66-2 ]
(1R,2R,5S)-rel-Methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride
Similarity: 0.98
[ N/A ]
(1R,2R,5S)-Methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride
Similarity: 0.98
[ 927679-50-3 ]
(1R,2S,5S)-rel-Methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride
Similarity: 0.98
[ 200006-66-2 ]
(1R,2R,5S)-rel-Methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride
Similarity: 0.98
[ 927679-50-3 ]
(1R,2S,5S)-rel-Methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride
Similarity: 0.98
[ 200006-66-2 ]
(1R,2R,5S)-rel-Methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride
Similarity: 0.98
[ N/A ]
(1R,2R,5S)-Methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride
Similarity: 0.98
[ 927679-50-3 ]
(1R,2S,5S)-rel-Methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride
Similarity: 0.98
[ 200006-66-2 ]
(1R,2R,5S)-rel-Methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride
Similarity: 0.98