Home Cart 0 Sign in  
X

[ CAS No. 85711-13-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 85711-13-3
Chemical Structure| 85711-13-3
Chemical Structure| 85711-13-3
Structure of 85711-13-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 85711-13-3 ]

Related Doc. of [ 85711-13-3 ]

Alternatived Products of [ 85711-13-3 ]

Product Details of [ 85711-13-3 ]

CAS No. :85711-13-3 MDL No. :MFCD04112588
Formula : C8H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :VJJORIDDPKCJTI-QMMMGPOBSA-N
M.W : 143.23 Pubchem ID :13617488
Synonyms :

Calculated chemistry of [ 85711-13-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.33
TPSA : 46.25 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.04
Log Po/w (WLOGP) : 0.89
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.25
Solubility : 8.03 mg/ml ; 0.0561 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 3.58 mg/ml ; 0.025 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.81
Solubility : 22.1 mg/ml ; 0.155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 85711-13-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 85711-13-3 ]

* 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.

  • Upstream synthesis route of [ 85711-13-3 ]
  • Downstream synthetic route of [ 85711-13-3 ]

[ 85711-13-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 14328-52-0 ]
  • [ 85711-13-3 ]
YieldReaction ConditionsOperation in experiment
400 mg With lithium aluminium tetrahydride In tetrahydrofuran at 20 - 80℃; for 4 h; Step 1: To a stirred mixture of LiAlH4 (724 mg, 19.08 mmol) in anhydrous THF (20 mL) at rt was addedportionwise 2-cyclohexyl-D-glycine (1 g, 6.36 mmol). The mixture was heated at 80 °C for 4 h. The mixture was cooled to 0 °C and then water (1 mL), 1M aq NaOH (1 mL), and water (3 mL) were added sequentially. The mixture was filteredand the filtrate was partitioned between a mixture of DCM, 1M aq NaOH, and saturated aq sodium potassium tartrate.The organic layer was separated and further washed with 1M aq NaOH. The organic was separated, dried over MgSO4filtered, and concentrated under reduced pressure to afford (R)-2-amino-2-cyclohexylethanol (400 mg) which was notpurified further. LCMS (ESI) m/z 144 (M+H)+.
Reference: [1] Chemische Berichte, 1986, vol. 119, # 7, p. 2191 - 2207
[2] Journal of Organic Chemistry, 1983, vol. 48, # 13, p. 2195 - 2202
[3] Patent: EP2766359, 2016, B1, . Location in patent: Paragraph 0536
  • 2
  • [ 875-74-1 ]
  • [ 85711-13-3 ]
Reference: [1] Chemische Berichte, 1986, vol. 119, # 7, p. 2191 - 2207
[2] Journal of Organic Chemistry, 1983, vol. 48, # 13, p. 2195 - 2202
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 85711-13-3 ]

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 857831-26-6

[ 857831-26-6 ]

2-(4-Aminocyclohexyl)ethanol

Similarity: 0.86

Chemical Structure| 62058-03-1

[ 62058-03-1 ]

Rel-(1R,3S,4R)-4-aminoadamantan-1-ol

Similarity: 0.80

Chemical Structure| 1504-49-0

[ 1504-49-0 ]

(trans-4-Aminocyclohexyl)methanol hydrochloride

Similarity: 0.79

Chemical Structure| 62075-23-4

[ 62075-23-4 ]

trans-4-Aminoadamantan-1-ol hydrochloride

Similarity: 0.77

Chemical Structure| 6850-38-0

[ 6850-38-0 ]

2-Aminocyclohexanol

Similarity: 0.76

Alcohols

Chemical Structure| 502-32-9

[ 502-32-9 ]

2-Amino-4-methylpentan-1-ol

Similarity: 0.91

Chemical Structure| 857831-26-6

[ 857831-26-6 ]

2-(4-Aminocyclohexyl)ethanol

Similarity: 0.86

Chemical Structure| 62058-03-1

[ 62058-03-1 ]

Rel-(1R,3S,4R)-4-aminoadamantan-1-ol

Similarity: 0.80

Chemical Structure| 1504-49-0

[ 1504-49-0 ]

(trans-4-Aminocyclohexyl)methanol hydrochloride

Similarity: 0.79

Chemical Structure| 158741-04-9

[ 158741-04-9 ]

(R)-2-Aminohexan-1-ol hydrochloride

Similarity: 0.78

Amines

Chemical Structure| 502-32-9

[ 502-32-9 ]

2-Amino-4-methylpentan-1-ol

Similarity: 0.91

Chemical Structure| 857831-26-6

[ 857831-26-6 ]

2-(4-Aminocyclohexyl)ethanol

Similarity: 0.86

Chemical Structure| 62058-03-1

[ 62058-03-1 ]

Rel-(1R,3S,4R)-4-aminoadamantan-1-ol

Similarity: 0.80

Chemical Structure| 1504-49-0

[ 1504-49-0 ]

(trans-4-Aminocyclohexyl)methanol hydrochloride

Similarity: 0.79

Chemical Structure| 158741-04-9

[ 158741-04-9 ]

(R)-2-Aminohexan-1-ol hydrochloride

Similarity: 0.78