Home Cart 0 Sign in  

[ CAS No. 900174-62-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 900174-62-1
Chemical Structure| 900174-62-1
Structure of 900174-62-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 900174-62-1 ]

Related Doc. of [ 900174-62-1 ]

Alternatived Products of [ 900174-62-1 ]

Product Details of [ 900174-62-1 ]

CAS No. :900174-62-1 MDL No. :MFCD08701724
Formula : C8H10BClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WYEAKFIRTXVYNS-UHFFFAOYSA-N
M.W : 200.43 Pubchem ID :23005379
Synonyms :

Calculated chemistry of [ 900174-62-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.58
TPSA : 49.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 0.42
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 0.23
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.887 mg/ml ; 0.00443 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.708 mg/ml ; 0.00353 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.724 mg/ml ; 0.00361 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 900174-62-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 900174-62-1 ]

* 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 [ 900174-62-1 ]
  • Downstream synthetic route of [ 900174-62-1 ]

[ 900174-62-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 900174-61-0 ]
  • [ 900174-62-1 ]
YieldReaction ConditionsOperation in experiment
57%
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.666667 h;
Stage #2: With Triisopropyl borate In tetrahydrofuran; hexane at -78℃; for 18 h;
Stage #3: With hydrogenchloride; water In tetrahydrofuran; hexane
To a solution of Intermediate 15A (3.8 g, 16 mmol) in THF (20 mL) at -78° C. was added n-BuLi (1.6 M in hexanes, 13.6 mL, 21.8 mmol). The mixture was stirred at -78° C. for 40 min before triisopropyl borate (7.43 mL, 32 mmol) was added. The reaction was left stirring from -78° C. to rt over 18 h. It was quenched with 1.0 N HCl (50 mL), extracted with EtOAc, washed with brine and dried over Na2SO4. The crude residue was purified by flash column chromatography (CH2Cl2: EtOAc:MeOH=50:50:1) to give 1.85 g (57percent) of Intermediate 15B as a white solid. 1H NMR (400 MHz, CDCl3) δ ppm 1.53 (t, J=7.03 Hz, 3 H) 4.23 (d, J=7.03 Hz, 2 H) 7.48 (d, J=7.91 Hz, 1 H) 7.66 (d, J=6.15 Hz, 2 H).
Reference: [1] Patent: US2007/3539, 2007, A1, . Location in patent: Page/Page column 43-44
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 900174-62-1 ]

Organoboron

Chemical Structure| 89694-47-3

[ 89694-47-3 ]

(4-Chloro-3-methoxyphenyl)boronic acid

Similarity: 0.97

Chemical Structure| 915201-06-8

[ 915201-06-8 ]

(4-Chloro-3-hydroxyphenyl)boronic acid

Similarity: 0.90

Chemical Structure| 179898-50-1

[ 179898-50-1 ]

(3-Chloro-2-methoxyphenyl)boronic acid

Similarity: 0.88

Chemical Structure| 182344-13-4

[ 182344-13-4 ]

(3-Chloro-4-hydroxyphenyl)boronic acid

Similarity: 0.87

Chemical Structure| 313545-44-7

[ 313545-44-7 ]

2-Chloro-4-ethoxyphenylboronic acid

Similarity: 0.86

Aryls

Chemical Structure| 89694-47-3

[ 89694-47-3 ]

(4-Chloro-3-methoxyphenyl)boronic acid

Similarity: 0.97

Chemical Structure| 915201-06-8

[ 915201-06-8 ]

(4-Chloro-3-hydroxyphenyl)boronic acid

Similarity: 0.90

Chemical Structure| 179898-50-1

[ 179898-50-1 ]

(3-Chloro-2-methoxyphenyl)boronic acid

Similarity: 0.88

Chemical Structure| 182344-13-4

[ 182344-13-4 ]

(3-Chloro-4-hydroxyphenyl)boronic acid

Similarity: 0.87

Chemical Structure| 313545-44-7

[ 313545-44-7 ]

2-Chloro-4-ethoxyphenylboronic acid

Similarity: 0.86

Chlorides

Chemical Structure| 89694-47-3

[ 89694-47-3 ]

(4-Chloro-3-methoxyphenyl)boronic acid

Similarity: 0.97

Chemical Structure| 915201-06-8

[ 915201-06-8 ]

(4-Chloro-3-hydroxyphenyl)boronic acid

Similarity: 0.90

Chemical Structure| 179898-50-1

[ 179898-50-1 ]

(3-Chloro-2-methoxyphenyl)boronic acid

Similarity: 0.88

Chemical Structure| 182344-13-4

[ 182344-13-4 ]

(3-Chloro-4-hydroxyphenyl)boronic acid

Similarity: 0.87

Chemical Structure| 313545-44-7

[ 313545-44-7 ]

2-Chloro-4-ethoxyphenylboronic acid

Similarity: 0.86

Ethers

Chemical Structure| 89694-47-3

[ 89694-47-3 ]

(4-Chloro-3-methoxyphenyl)boronic acid

Similarity: 0.97

Chemical Structure| 179898-50-1

[ 179898-50-1 ]

(3-Chloro-2-methoxyphenyl)boronic acid

Similarity: 0.88

Chemical Structure| 313545-44-7

[ 313545-44-7 ]

2-Chloro-4-ethoxyphenylboronic acid

Similarity: 0.86

Chemical Structure| 89694-46-2

[ 89694-46-2 ]

2-Chloro-5-methoxyphenylboronic Acid

Similarity: 0.86

Chemical Structure| 175883-60-0

[ 175883-60-0 ]

(3-Chloro-4-methoxyphenyl)boronic acid

Similarity: 0.83