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. : | 939-89-9 | MDL No. : | MFCD03413442 |
Formula : | C10H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AHDDRJBFJBDEPW-RKDXNWHRSA-N |
M.W : | 162.19 | Pubchem ID : | 778516 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.49 |
TPSA : | 37.3 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) : | -6.12 cm/s |
Log Po/w (iLOGP) : | 1.4 |
Log Po/w (XLOGP3) : | 1.64 |
Log Po/w (WLOGP) : | 1.87 |
Log Po/w (MLOGP) : | 1.89 |
Log Po/w (SILICOS-IT) : | 1.86 |
Consensus Log Po/w : | 1.73 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.12 |
Solubility : | 1.24 mg/ml ; 0.00764 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.04 |
Solubility : | 1.49 mg/ml ; 0.0092 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.13 |
Solubility : | 1.21 mg/ml ; 0.00743 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.81 |
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 |
---|---|---|
66.667 % de | With nickel(II) bromide dimethoxyethane; manganese; lithium chloride; 2,9-di-n-hexyl-1,10-phenanthroline In N,N-dimethyl acetamide at 30℃; for 48 h; Schlenk technique | General procedure: An oven-dried Schlenk tube containing a stirring bar was charged with NiBr2·glyme (0.02 mmol, 10 molpercent), L3 (0.05 mmol, 26 molpercent), Mn (0.52 mmol, 2.60 equiv) and LiCl (0.80 mmol, 4 equiv). The Schlenk tube was evacuated and backfilled under CO2 flow (this procedure was repeated three times). Anhydrous DMA (0.50 mL) and the corresponding cyclopropyl bromide 1 (0.20 mmol, 1 equiv) were then added under CO2 flow. The Schlenk tube was next closed at atmospheric pressure of CO2 (1 atm) and the mixture was stirred for 48 h. The mixture was then carefully quenched with 2M HCl to hydrolyze the resulting carboxylate, and extracted several times with EtOAc and CH2Cl2. The combined organic layers were dried over MgSO4 and concentrated under reduced pressure. The products were purified by flash chromatography (hexanes–EtOAc). |
[ 83846-66-6 ]
1-(p-Tolyl)cyclopropanecarboxylic acid
Similarity: 0.94
[ 6120-95-2 ]
1-Phenylcyclopropanecarboxylic acid
Similarity: 0.94
[ 3508-94-9 ]
alpha-Isopropylphenylacetic Acid
Similarity: 0.94
[ 13490-69-2 ]
(S)-3-Methyl-2-phenylbutanoic acid
Similarity: 0.94
[ 83846-66-6 ]
1-(p-Tolyl)cyclopropanecarboxylic acid
Similarity: 0.94
[ 6120-95-2 ]
1-Phenylcyclopropanecarboxylic acid
Similarity: 0.94
[ 3508-94-9 ]
alpha-Isopropylphenylacetic Acid
Similarity: 0.94
[ 13490-69-2 ]
(S)-3-Methyl-2-phenylbutanoic acid
Similarity: 0.94