Home Cart 0 Sign in  
X

[ CAS No. 1256785-40-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1256785-40-6
Chemical Structure| 1256785-40-6
Chemical Structure| 1256785-40-6
Structure of 1256785-40-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1256785-40-6 ]

Related Doc. of [ 1256785-40-6 ]

Alternatived Products of [ 1256785-40-6 ]

Product Details of [ 1256785-40-6 ]

CAS No. :1256785-40-6 MDL No. :MFCD18259038
Formula : C7H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CMIKPJBQKHVWJH-UHFFFAOYSA-N
M.W : 186.60 Pubchem ID :70700550
Synonyms :

Calculated chemistry of [ 1256785-40-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.93
TPSA : 65.21 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.16 mg/ml ; 0.00624 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.565 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.815 mg/ml ; 0.00437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 1256785-40-6 ]

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 [ 1256785-40-6 ]

* 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 [ 1256785-40-6 ]
  • Downstream synthetic route of [ 1256785-40-6 ]

[ 1256785-40-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1256785-40-6 ]
  • [ 846036-96-2 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 1 h; Inert atmosphere
Stage #2: With water In tetrahydrofuran
To a stirred suspension of LiAlH4 (1.0 g, 26.3 mmol) in dry THF (500 mL) at 0° C. under nitrogen was added dropwise a solution of 4-amino-6-chloro-nicotinic acid methyl ester (2.6 g, 13.9 mmol) (from Example 22 supra) in THF (100 mL).
After the addition, the reaction mixture was stirred at this temperature for 1 hour.
The reaction was quenched slowly with water (1.5 mL) and filtered.
The organic solution was evaporated to give (4-amino-6-chloro-pyridin-3-yl)-methanol as a white solid which was used directly in the next step. (Yield 2.2 g, 100percent).
LC-MS: [M+H]+ 159.0.
Reference: [1] Patent: US2012/184562, 2012, A1, . Location in patent: Page/Page column 21
  • 2
  • [ 1256785-40-6 ]
  • [ 1001756-21-3 ]
Reference: [1] Patent: US2012/184562, 2012, A1,
  • 3
  • [ 1374215-05-0 ]
  • [ 1256785-40-6 ]
Reference: [1] Patent: US2012/184562, 2012, A1, . Location in patent: Page/Page column 21
  • 4
  • [ 79398-27-9 ]
  • [ 1256785-40-6 ]
Reference: [1] Patent: US2012/184562, 2012, A1,
  • 5
  • [ 65973-52-6 ]
  • [ 1256785-40-6 ]
Reference: [1] Patent: US2012/184562, 2012, A1,
  • 6
  • [ 1830-54-2 ]
  • [ 1256785-40-6 ]
Reference: [1] Patent: US2012/184562, 2012, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1256785-40-6 ]

Chlorides

Chemical Structure| 380626-81-3

[ 380626-81-3 ]

Ethyl 4-amino-6-chloronicotinate

Similarity: 0.97

Chemical Structure| 1060811-65-5

[ 1060811-65-5 ]

4-Amino-6-chloronicotinic acid

Similarity: 0.96

Chemical Structure| 73781-91-6

[ 73781-91-6 ]

Methyl 6-chloronicotinate

Similarity: 0.85

Chemical Structure| 211915-96-7

[ 211915-96-7 ]

Methyl 5-amino-6-chloronicotinate

Similarity: 0.84

Chemical Structure| 49608-01-7

[ 49608-01-7 ]

Ethyl 6-chloronicotinate

Similarity: 0.82

Esters

Chemical Structure| 380626-81-3

[ 380626-81-3 ]

Ethyl 4-amino-6-chloronicotinate

Similarity: 0.97

Chemical Structure| 16135-36-7

[ 16135-36-7 ]

Methyl 4-aminonicotinate

Similarity: 0.86

Chemical Structure| 73781-91-6

[ 73781-91-6 ]

Methyl 6-chloronicotinate

Similarity: 0.85

Chemical Structure| 211915-96-7

[ 211915-96-7 ]

Methyl 5-amino-6-chloronicotinate

Similarity: 0.84

Chemical Structure| 49608-01-7

[ 49608-01-7 ]

Ethyl 6-chloronicotinate

Similarity: 0.82

Amines

Chemical Structure| 380626-81-3

[ 380626-81-3 ]

Ethyl 4-amino-6-chloronicotinate

Similarity: 0.97

Chemical Structure| 1060811-65-5

[ 1060811-65-5 ]

4-Amino-6-chloronicotinic acid

Similarity: 0.96

Chemical Structure| 16135-36-7

[ 16135-36-7 ]

Methyl 4-aminonicotinate

Similarity: 0.86

Chemical Structure| 211915-96-7

[ 211915-96-7 ]

Methyl 5-amino-6-chloronicotinate

Similarity: 0.84

Chemical Structure| 886372-01-6

[ 886372-01-6 ]

Methyl 4-amino-6-methylnicotinate

Similarity: 0.81

Related Parent Nucleus of
[ 1256785-40-6 ]

Pyridines

Chemical Structure| 380626-81-3

[ 380626-81-3 ]

Ethyl 4-amino-6-chloronicotinate

Similarity: 0.97

Chemical Structure| 1060811-65-5

[ 1060811-65-5 ]

4-Amino-6-chloronicotinic acid

Similarity: 0.96

Chemical Structure| 16135-36-7

[ 16135-36-7 ]

Methyl 4-aminonicotinate

Similarity: 0.86

Chemical Structure| 73781-91-6

[ 73781-91-6 ]

Methyl 6-chloronicotinate

Similarity: 0.85

Chemical Structure| 211915-96-7

[ 211915-96-7 ]

Methyl 5-amino-6-chloronicotinate

Similarity: 0.84