Home Cart 0 Sign in  

[ CAS No. 675198-19-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 675198-19-3
Chemical Structure| 675198-19-3
Structure of 675198-19-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 675198-19-3 ]

Related Doc. of [ 675198-19-3 ]

Alternatived Products of [ 675198-19-3 ]

Product Details of [ 675198-19-3 ]

CAS No. :675198-19-3 MDL No. :MFCD06411171
Formula : C11H18ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RDBHROBXRZPIIK-UHFFFAOYSA-N
M.W : 247.72 Pubchem ID :24212924
Synonyms :

Calculated chemistry of [ 675198-19-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.29
TPSA : 51.58 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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.93 mg/ml ; 0.0078 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 2.28 mg/ml ; 0.00922 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.116 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 675198-19-3 ]

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 [ 675198-19-3 ]

* 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 [ 675198-19-3 ]
  • Downstream synthetic route of [ 675198-19-3 ]

[ 675198-19-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 675198-19-3 ]
  • [ 117977-21-6 ]
Reference: [1] Patent: WO2014/91450, 2014, A1,
  • 2
  • [ 675198-19-3 ]
  • [ 117976-90-6 ]
Reference: [1] Patent: WO2014/91450, 2014, A1,
  • 3
  • [ 675198-19-3 ]
  • [ 117976-89-3 ]
Reference: [1] Patent: WO2014/91450, 2014, A1,
  • 4
  • [ 37699-43-7 ]
  • [ 675198-19-3 ]
Reference: [1] Asian Journal of Chemistry, 2013, vol. 25, # 14, p. 7959 - 7966
  • 5
  • [ 59886-90-7 ]
  • [ 675198-19-3 ]
Reference: [1] Asian Journal of Chemistry, 2013, vol. 25, # 14, p. 7959 - 7966
  • 6
  • [ 117977-18-1 ]
  • [ 675198-19-3 ]
Reference: [1] Asian Journal of Chemistry, 2013, vol. 25, # 14, p. 7959 - 7966
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 675198-19-3 ]

Ethers

Chemical Structure| 118175-10-3

[ 118175-10-3 ]

(4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methanol

Similarity: 0.98

Chemical Structure| 86604-77-5

[ 86604-77-5 ]

(4-Methoxy-3-methylpyridin-2-yl)methanol

Similarity: 0.92

Chemical Structure| 86604-78-6

[ 86604-78-6 ]

3,5-Dimethyl-4-methoxy-2-pyridinemethanol

Similarity: 0.87

Chemical Structure| 103577-66-8

[ 103577-66-8 ]

(3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methanol

Similarity: 0.82

Chemical Structure| 16665-38-6

[ 16665-38-6 ]

(4-Methoxypyridin-2-yl)methanol

Similarity: 0.81

Alcohols

Chemical Structure| 118175-10-3

[ 118175-10-3 ]

(4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methanol

Similarity: 0.98

Chemical Structure| 86604-77-5

[ 86604-77-5 ]

(4-Methoxy-3-methylpyridin-2-yl)methanol

Similarity: 0.92

Chemical Structure| 86604-78-6

[ 86604-78-6 ]

3,5-Dimethyl-4-methoxy-2-pyridinemethanol

Similarity: 0.87

Chemical Structure| 103577-66-8

[ 103577-66-8 ]

(3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methanol

Similarity: 0.82

Chemical Structure| 16665-38-6

[ 16665-38-6 ]

(4-Methoxypyridin-2-yl)methanol

Similarity: 0.81

Related Parent Nucleus of
[ 675198-19-3 ]

Pyridines

Chemical Structure| 118175-10-3

[ 118175-10-3 ]

(4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methanol

Similarity: 0.98

Chemical Structure| 86604-77-5

[ 86604-77-5 ]

(4-Methoxy-3-methylpyridin-2-yl)methanol

Similarity: 0.92

Chemical Structure| 86604-78-6

[ 86604-78-6 ]

3,5-Dimethyl-4-methoxy-2-pyridinemethanol

Similarity: 0.87

Chemical Structure| 103577-66-8

[ 103577-66-8 ]

(3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methanol

Similarity: 0.82

Chemical Structure| 16665-38-6

[ 16665-38-6 ]

(4-Methoxypyridin-2-yl)methanol

Similarity: 0.81