Home Cart 0 Sign in  
X

[ CAS No. 68327-04-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 68327-04-8
Chemical Structure| 68327-04-8
Chemical Structure| 68327-04-8
Structure of 68327-04-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 68327-04-8 ]

Related Doc. of [ 68327-04-8 ]

Alternatived Products of [ 68327-04-8 ]
Product Citations

Product Details of [ 68327-04-8 ]

CAS No. :68327-04-8 MDL No. :MFCD07370092
Formula : C5H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :ZFSXKSSWYSZPGQ-FHAQVOQBSA-N
M.W : 137.61 Pubchem ID :16211106
Synonyms :

Calculated chemistry of [ 68327-04-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.87
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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 16.1 mg/ml ; 0.117 mol/l
Class : Very soluble
Log S (Ali) : -0.92
Solubility : 16.7 mg/ml ; 0.121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.2
Solubility : 220.0 mg/ml ; 1.6 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 68327-04-8 ]

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 [ 68327-04-8 ]

* 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 [ 68327-04-8 ]
  • Downstream synthetic route of [ 68327-04-8 ]

[ 68327-04-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 221110-46-9 ]
  • [ 68327-04-8 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 12, p. 4197 - 4199
  • 2
  • [ 930-45-0 ]
  • [ 68327-04-8 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 12, p. 4197 - 4199
  • 3
  • [ 1428988-52-6 ]
  • [ 68327-04-8 ]
Reference: [1] Patent: US2016/24142, 2016, A1,
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 68327-04-8 ]

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 89381-13-5

[ 89381-13-5 ]

2-Aminocyclopentanol

Similarity: 0.96

Chemical Structure| 59260-76-3

[ 59260-76-3 ]

trans-2-Aminocyclopentanol

Similarity: 0.96

Chemical Structure| 6936-47-6

[ 6936-47-6 ]

cis-2-Aminocyclohexanol hydrochloride

Similarity: 0.92

Chemical Structure| 190792-72-4

[ 190792-72-4 ]

(1R,2S)-2-Aminocyclohexanol hydrochloride

Similarity: 0.92

Chemical Structure| 200352-28-9

[ 200352-28-9 ]

(1S,2R)-2-Aminocyclohexanol hydrochloride

Similarity: 0.92

Alcohols

Chemical Structure| 89381-13-5

[ 89381-13-5 ]

2-Aminocyclopentanol

Similarity: 0.96

Chemical Structure| 59260-76-3

[ 59260-76-3 ]

trans-2-Aminocyclopentanol

Similarity: 0.96

Chemical Structure| 6936-47-6

[ 6936-47-6 ]

cis-2-Aminocyclohexanol hydrochloride

Similarity: 0.92

Chemical Structure| 190792-72-4

[ 190792-72-4 ]

(1R,2S)-2-Aminocyclohexanol hydrochloride

Similarity: 0.92

Chemical Structure| 200352-28-9

[ 200352-28-9 ]

(1S,2R)-2-Aminocyclohexanol hydrochloride

Similarity: 0.92

Amines

Chemical Structure| 89381-13-5

[ 89381-13-5 ]

2-Aminocyclopentanol

Similarity: 0.96

Chemical Structure| 59260-76-3

[ 59260-76-3 ]

trans-2-Aminocyclopentanol

Similarity: 0.96

Chemical Structure| 6936-47-6

[ 6936-47-6 ]

cis-2-Aminocyclohexanol hydrochloride

Similarity: 0.92

Chemical Structure| 190792-72-4

[ 190792-72-4 ]

(1R,2S)-2-Aminocyclohexanol hydrochloride

Similarity: 0.92

Chemical Structure| 200352-28-9

[ 200352-28-9 ]

(1S,2R)-2-Aminocyclohexanol hydrochloride

Similarity: 0.92