Home Cart 0 Sign in  

[ CAS No. 61367-40-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 61367-40-6
Chemical Structure| 61367-40-6
Structure of 61367-40-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 61367-40-6 ]

Related Doc. of [ 61367-40-6 ]

Alternatived Products of [ 61367-40-6 ]

Product Details of [ 61367-40-6 ]

CAS No. :61367-40-6 MDL No. :MFCD00067543
Formula : C8H16ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QMUIOFNZAZPFFT-OGFXRTJISA-N
M.W : 193.67 Pubchem ID :54579878
Synonyms :

Calculated chemistry of [ 61367-40-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.9
TPSA : 63.32 Ų

Pharmacokinetics

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) : -7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.1
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : -1.21
Log Po/w (SILICOS-IT) : 0.62
Consensus Log Po/w : 0.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.85
Solubility : 27.6 mg/ml ; 0.143 mol/l
Class : Very soluble
Log S (Ali) : -0.78
Solubility : 32.4 mg/ml ; 0.167 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.37
Solubility : 83.4 mg/ml ; 0.431 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 61367-40-6 ]

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:

Application In Synthesis of [ 61367-40-6 ]

* 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.

  • Downstream synthetic route of [ 61367-40-6 ]

[ 61367-40-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 67-56-1 ]
  • [ 61367-40-6 ]
  • [ 14328-64-4 ]
YieldReaction ConditionsOperation in experiment
93% With acetyl chloride; at 0 - 60℃; for 16.0h; Example A: (R)-amino-cyclohexyl-acetic acid methyl ester hydrochloride <n="53"/>H-Cl H-ClTo a solution of acetyl chloride (0.5 mL, 7.04 mmol) in MeOH (10 rnL) at O0C is added (R)- amino-cyclohexyl-acetic acid hydrochloride (1.0 g, 5.16 mmol). The mixture is stirred at 6O0C for 16 hours. The reaction mixture is allowed to cool to room temperature and concentrated. The resulting residue is triturated with Et2O to afford the title compound (1.0 g, 93percent).
  • 2
  • [ 858104-55-9 ]
  • [ 61367-40-6 ]
  • (2R)-cyclohexyl-[(N-[4-((2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]thio}-4-oxoazetidin-2-yl)phenoxy]acetyl}glycyl)amino]acetic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% Method 49; (2R)-cycloheXyl [(N-[4-((2R, 3R)-1-(4-fluorophenyl)-3-f [2-(4-fluorophenyl)-2- oxoethyl] thio}-4-oxoazetidin-2-yl) phenoxy] acetyl} glycyl) amino] acetic acid; TBTU (0. 0092 g, 0.029 mmol) was added to a mixture of 3- (R)-4- (R)-1- (4-Fluorophenyl)-3- [(4-fluorobenzoyl) methylthio]-4-{4-[N-(carboxymethyl) carbamoylmethoxy] phenyl} azetidin- 2-one (0.016g, 0.030 mmol) and N-methylmorpholin (0.101 ml, 0. 98 mmol) in DMF (2ml). The mixture was stirred overnight under N2-atmosphere. Additional TBTU (0.0092 g, 0.029 mmol) was added and the mixture was stirred at 35°C for 2 h. (2R)-amino (cyclohexyl) acetic acid hydrochloride (0.0068 g, 0.035 mmol) was added. The mixture was stirred at 35°C for 2 h and at room temperature overnight. The solvent was removed under reduced pressure and the residue was purified by preparative HPLC on a Kromasil C8-column using a gradient of 5-100percent MeCN in 0.15percent trifluoroacetic acid buffer as eluent. The solvent was removed under reduced pressure and 0.009 g (47 percent) of the title product was obtained. M/z 680.01
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 61367-40-6 ]

Amino Acid Derivatives

Chemical Structure| 5664-29-9

[ 5664-29-9 ]

2-Amino-2-cyclohexylacetic acid

Similarity: 0.97

Chemical Structure| 14328-52-0

[ 14328-52-0 ]

H-D-Chg-OH

Similarity: 0.97

Chemical Structure| 14328-51-9

[ 14328-51-9 ]

H-Chg-OH

Similarity: 0.97

Chemical Structure| 73-32-5

[ 73-32-5 ]

H-Ile-OH

Similarity: 0.94

Chemical Structure| 27527-05-5

[ 27527-05-5 ]

(S)-2-Amino-3-cyclohexylpropanoic acid

Similarity: 0.94