Home Cart 0 Sign in  
X

[ CAS No. 58401-43-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 58401-43-7
Chemical Structure| 58401-43-7
Chemical Structure| 58401-43-7
Structure of 58401-43-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 58401-43-7 ]

Related Doc. of [ 58401-43-7 ]

Alternatived Products of [ 58401-43-7 ]

Product Details of [ 58401-43-7 ]

CAS No. :58401-43-7 MDL No. :MFCD00234511
Formula : C9H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :FWICNGJRPKVYQV-UHFFFAOYSA-N
M.W : 178.62 Pubchem ID :817332
Synonyms :

Calculated chemistry of [ 58401-43-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.16
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.219 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.46 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0198 mg/ml ; 0.000111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 58401-43-7 ]

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 [ 58401-43-7 ]

* 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 [ 58401-43-7 ]
  • Downstream synthetic route of [ 58401-43-7 ]

[ 58401-43-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 580-17-6 ]
  • [ 58401-43-7 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 9, p. 1976 - 1979
  • 2
  • [ 39061-97-7 ]
  • [ 58401-43-7 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 2413,2414
  • 3
  • [ 611-36-9 ]
  • [ 58401-43-7 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 2413,2414
  • 4
  • [ 50332-66-6 ]
  • [ 58401-43-7 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 2413,2414
  • 5
  • [ 14213-02-6 ]
  • [ 58401-43-7 ]
Reference: [1] Heterocycles, 1982, vol. 19, # 6, p. 1043 - 1046
  • 6
  • [ 32112-94-0 ]
  • [ 578-68-7 ]
  • [ 58401-43-7 ]
Reference: [1] Heterocycles, 1982, vol. 19, # 6, p. 1043 - 1046
[2] Heterocycles, 1982, vol. 19, # 6, p. 1043 - 1046
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 58401-43-7 ]

Chlorides

Chemical Structure| 21617-12-9

[ 21617-12-9 ]

4,8-Dichloroquinoline

Similarity: 0.90

Chemical Structure| 63136-60-7

[ 63136-60-7 ]

4-Chloro-3-methylquinoline

Similarity: 0.85

Chemical Structure| 39061-97-7

[ 39061-97-7 ]

4-Chloro-3-nitroquinoline

Similarity: 0.83

Chemical Structure| 611-33-6

[ 611-33-6 ]

8-Chloroquinoline

Similarity: 0.82

Chemical Structure| 19655-46-0

[ 19655-46-0 ]

8-Chloro-6-methylquinoline

Similarity: 0.82

Amines

Chemical Structure| 50358-62-8

[ 50358-62-8 ]

8-Chloroquinolin-6-amine

Similarity: 0.81

Chemical Structure| 5470-75-7

[ 5470-75-7 ]

6-Chloroquinolin-8-amine

Similarity: 0.80

Chemical Structure| 1195710-15-6

[ 1195710-15-6 ]

7-Chloroquinolin-3-amine

Similarity: 0.76

Chemical Structure| 341010-40-0

[ 341010-40-0 ]

5-Amino-6-chloroquinoline

Similarity: 0.76

Chemical Structure| 68050-37-3

[ 68050-37-3 ]

5-Chloroquinolin-2-amine

Similarity: 0.75

Related Parent Nucleus of
[ 58401-43-7 ]

Quinolines

Chemical Structure| 21617-12-9

[ 21617-12-9 ]

4,8-Dichloroquinoline

Similarity: 0.90

Chemical Structure| 63136-60-7

[ 63136-60-7 ]

4-Chloro-3-methylquinoline

Similarity: 0.85

Chemical Structure| 39061-97-7

[ 39061-97-7 ]

4-Chloro-3-nitroquinoline

Similarity: 0.83

Chemical Structure| 611-33-6

[ 611-33-6 ]

8-Chloroquinoline

Similarity: 0.82

Chemical Structure| 19655-46-0

[ 19655-46-0 ]

8-Chloro-6-methylquinoline

Similarity: 0.82