Home Cart 0 Sign in  
X

[ CAS No. 320778-92-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 320778-92-5
Chemical Structure| 320778-92-5
Chemical Structure| 320778-92-5
Structure of 320778-92-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 320778-92-5 ]

Related Doc. of [ 320778-92-5 ]

Alternatived Products of [ 320778-92-5 ]

Product Details of [ 320778-92-5 ]

CAS No. :320778-92-5 MDL No. :MFCD09054929
Formula : C8H18N2 Boiling Point : -
Linear Structure Formula :- InChI Key :FRDZGSBXKJXGNR-HTQZYQBOSA-N
M.W : 142.24 Pubchem ID :11275066
Synonyms :

Calculated chemistry of [ 320778-92-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.06
TPSA : 29.26 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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.07
Solubility : 12.1 mg/ml ; 0.0848 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 20.1 mg/ml ; 0.141 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.81
Solubility : 21.9 mg/ml ; 0.154 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 320778-92-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 320778-92-5 ]

* 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 [ 320778-92-5 ]
  • Downstream synthetic route of [ 320778-92-5 ]

[ 320778-92-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 34218-57-0 ]
  • [ 320778-92-5 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 44, p. 8431 - 8434
[2] Journal of the American Chemical Society, 2007, vol. 129, # 11, p. 3074 - 3075
  • 2
  • [ 877677-96-8 ]
  • [ 320778-92-5 ]
Reference: [1] European Journal of Organic Chemistry, 2012, # 11, p. 2118 - 2122
  • 3
  • [ 286-18-0 ]
  • [ 320778-92-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1956, p. 382,387,1827
  • 4
  • [ 931-16-8 ]
  • [ 320778-92-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1956, p. 382,387,1827
  • 5
  • [ 67198-21-4 ]
  • [ 320778-92-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1956, p. 382,387,1827
Same Skeleton Products
Historical Records

Similar Product of
[ 320778-92-5 ]

Chemical Structure| 894493-95-9

A269028[ 894493-95-9 ]

(1S,2S)-N1,N1-Dimethylcyclohexane-1,2-diamine

Reason: Optical isomers

Related Functional Groups of
[ 320778-92-5 ]

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 61798-24-1

[ 61798-24-1 ]

N1,N2-Dimethylcyclohexane-1,2-diamine

Similarity: 0.91

Chemical Structure| 1956325-54-4

[ 1956325-54-4 ]

N1,N2-Dimethylcyclohexane-1,2-diamine hydrochloride

Similarity: 0.87

Chemical Structure| 1187931-32-3

[ 1187931-32-3 ]

N1,N1-Dimethylcyclohexane-1,4-diamine dihydrochloride

Similarity: 0.83

Chemical Structure| 1388893-25-1

[ 1388893-25-1 ]

trans-N1,N1-Dimethylcyclohexane-1,4-diamine hydrochloride

Similarity: 0.83

Chemical Structure| 7560-83-0

[ 7560-83-0 ]

N-Cyclohexyl-N-methylcyclohexanamine

Similarity: 0.83

Amines

Chemical Structure| 824938-98-9

[ 824938-98-9 ]

(1S,2S)-2-(Piperidin-1-yl)cyclohexanamine

Similarity: 0.92

Chemical Structure| 61798-24-1

[ 61798-24-1 ]

N1,N2-Dimethylcyclohexane-1,2-diamine

Similarity: 0.91

Chemical Structure| 22795-99-9

[ 22795-99-9 ]

(S)-(1-Ethylpyrrolidin-2-yl)methanamine

Similarity: 0.88

Chemical Structure| 26116-12-1

[ 26116-12-1 ]

2-(Aminomethyl)-1-ethylpyrrolidine

Similarity: 0.88

Chemical Structure| 1956325-54-4

[ 1956325-54-4 ]

N1,N2-Dimethylcyclohexane-1,2-diamine hydrochloride

Similarity: 0.87