Home Cart 0 Sign in  

[ CAS No. 70810-24-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 70810-24-1
Chemical Structure| 70810-24-1
Structure of 70810-24-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 70810-24-1 ]

Related Doc. of [ 70810-24-1 ]

Alternatived Products of [ 70810-24-1 ]

Product Details of [ 70810-24-1 ]

CAS No. :70810-24-1 MDL No. :MFCD11846494
Formula : C9H5Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :NRBSVPXPMBQUGX-UHFFFAOYSA-N
M.W : 198.05 Pubchem ID :640956
Synonyms :

Calculated chemistry of [ 70810-24-1 ]

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 : 0.0
Molar Refractivity : 51.76
TPSA : 12.89 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) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 3.69
Log Po/w (WLOGP) : 3.54
Log Po/w (MLOGP) : 2.98
Log Po/w (SILICOS-IT) : 3.72
Consensus Log Po/w : 3.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.0194 mg/ml ; 0.0000979 mol/l
Class : Moderately soluble
Log S (Ali) : -3.65
Solubility : 0.0442 mg/ml ; 0.000223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.00229 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.42

Safety of [ 70810-24-1 ]

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 [ 70810-24-1 ]

* 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 [ 70810-24-1 ]
  • Downstream synthetic route of [ 70810-24-1 ]

[ 70810-24-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 59647-24-4 ]
  • [ 10025-87-3 ]
  • [ 70810-24-1 ]
Reference: [1] Chemische Berichte, 1904, vol. 37, p. 1976
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 70810-24-1 ]

Chlorides

Chemical Structure| 848841-64-5

[ 848841-64-5 ]

1,8-Dichloroisoquinoline

Similarity: 0.93

Chemical Structure| 24188-80-5

[ 24188-80-5 ]

1-Chloro-7-methylisoquinoline

Similarity: 0.89

Chemical Structure| 19493-44-8

[ 19493-44-8 ]

1-Chloroisoquinoline

Similarity: 0.89

Chemical Structure| 70810-23-0

[ 70810-23-0 ]

1,5-Dichloroisoquinoline

Similarity: 0.88

Chemical Structure| 7742-73-6

[ 7742-73-6 ]

1,3-Dichloroisoquinoline

Similarity: 0.87

Related Parent Nucleus of
[ 70810-24-1 ]

Isoquinolines

Chemical Structure| 848841-64-5

[ 848841-64-5 ]

1,8-Dichloroisoquinoline

Similarity: 0.93

Chemical Structure| 24188-80-5

[ 24188-80-5 ]

1-Chloro-7-methylisoquinoline

Similarity: 0.89

Chemical Structure| 19493-44-8

[ 19493-44-8 ]

1-Chloroisoquinoline

Similarity: 0.89

Chemical Structure| 70810-23-0

[ 70810-23-0 ]

1,5-Dichloroisoquinoline

Similarity: 0.88

Chemical Structure| 7742-73-6

[ 7742-73-6 ]

1,3-Dichloroisoquinoline

Similarity: 0.87