Home Cart 0 Sign in  
X

[ CAS No. 1060815-60-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1060815-60-2
Chemical Structure| 1060815-60-2
Chemical Structure| 1060815-60-2
Structure of 1060815-60-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1060815-60-2 ]

Related Doc. of [ 1060815-60-2 ]

Alternatived Products of [ 1060815-60-2 ]

Product Details of [ 1060815-60-2 ]

CAS No. :1060815-60-2 MDL No. :MFCD11844804
Formula : C6H3BrClNO Boiling Point : -
Linear Structure Formula :- InChI Key :QJUXOHWVIDELRC-UHFFFAOYSA-N
M.W : 220.45 Pubchem ID :70701002
Synonyms :

Calculated chemistry of [ 1060815-60-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.33
TPSA : 29.96 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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.204 mg/ml ; 0.000925 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.597 mg/ml ; 0.00271 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0784 mg/ml ; 0.000356 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 1060815-60-2 ]

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 [ 1060815-60-2 ]

* 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.

  • Downstream synthetic route of [ 1060815-60-2 ]

[ 1060815-60-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1805315-05-2 ]
  • [ 1060815-60-2 ]
  • [ 1805299-47-1 ]
YieldReaction ConditionsOperation in experiment
Intermediate 77: 2-Bromo-6-chloro-3-(difluoromethyl)pyridine Intermediate 77: 2-Bromo-6-chloro-3-(difluoromethyl)pyridine The title compound was prepared in a manner analogous to Intermediate 76 using 2-bromo-6-chloronicotinaldehyde instead of 6-chloro-2-methylnicotinaldehyde. MS (ESI): mass calcd. for C6H3BrClF2N, 240.9; m/z found, 241.7 [M+H]+.
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1060815-60-2 ]

Bromides

Chemical Structure| 1256833-80-3

[ 1256833-80-3 ]

2-Bromo-6-chloronicotinonitrile

Similarity: 0.82

Chemical Structure| 1227605-52-8

[ 1227605-52-8 ]

2-Bromo-5-chloronicotinaldehyde

Similarity: 0.79

Chemical Structure| 1289197-78-9

[ 1289197-78-9 ]

2-Bromo-4-chloronicotinaldehyde

Similarity: 0.77

Chemical Structure| 1060805-64-2

[ 1060805-64-2 ]

4-Bromo-6-chloronicotinaldehyde

Similarity: 0.72

Chemical Structure| 128071-91-0

[ 128071-91-0 ]

2,4-Dibromonicotinaldehyde

Similarity: 0.72

Chlorides

Chemical Structure| 1256833-80-3

[ 1256833-80-3 ]

2-Bromo-6-chloronicotinonitrile

Similarity: 0.82

Chemical Structure| 1227605-52-8

[ 1227605-52-8 ]

2-Bromo-5-chloronicotinaldehyde

Similarity: 0.79

Chemical Structure| 1289197-78-9

[ 1289197-78-9 ]

2-Bromo-4-chloronicotinaldehyde

Similarity: 0.77

Chemical Structure| 884495-38-9

[ 884495-38-9 ]

6-Chloro-4-methylnicotinaldehyde

Similarity: 0.74

Chemical Structure| 1060805-64-2

[ 1060805-64-2 ]

4-Bromo-6-chloronicotinaldehyde

Similarity: 0.72

Aldehydes

Chemical Structure| 1227605-52-8

[ 1227605-52-8 ]

2-Bromo-5-chloronicotinaldehyde

Similarity: 0.79

Chemical Structure| 1289197-78-9

[ 1289197-78-9 ]

2-Bromo-4-chloronicotinaldehyde

Similarity: 0.77

Chemical Structure| 884495-38-9

[ 884495-38-9 ]

6-Chloro-4-methylnicotinaldehyde

Similarity: 0.74

Chemical Structure| 1060805-64-2

[ 1060805-64-2 ]

4-Bromo-6-chloronicotinaldehyde

Similarity: 0.72

Chemical Structure| 128071-91-0

[ 128071-91-0 ]

2,4-Dibromonicotinaldehyde

Similarity: 0.72

Related Parent Nucleus of
[ 1060815-60-2 ]

Pyridines

Chemical Structure| 1256833-80-3

[ 1256833-80-3 ]

2-Bromo-6-chloronicotinonitrile

Similarity: 0.82

Chemical Structure| 1227605-52-8

[ 1227605-52-8 ]

2-Bromo-5-chloronicotinaldehyde

Similarity: 0.79

Chemical Structure| 1289197-78-9

[ 1289197-78-9 ]

2-Bromo-4-chloronicotinaldehyde

Similarity: 0.77

Chemical Structure| 884495-38-9

[ 884495-38-9 ]

6-Chloro-4-methylnicotinaldehyde

Similarity: 0.74

Chemical Structure| 128071-91-0

[ 128071-91-0 ]

2,4-Dibromonicotinaldehyde

Similarity: 0.72