Home Cart 0 Sign in  

[ CAS No. 458532-96-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 458532-96-2
Chemical Structure| 458532-96-2
Structure of 458532-96-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 458532-96-2 ]

Related Doc. of [ 458532-96-2 ]

Alternatived Products of [ 458532-96-2 ]

Product Details of [ 458532-96-2 ]

CAS No. :458532-96-2 MDL No. :MFCD03788416
Formula : C5H5BClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WJYRVVDXJMJLTN-UHFFFAOYSA-N
M.W : 157.36 Pubchem ID :5151595
Synonyms :

Calculated chemistry of [ 458532-96-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.07
TPSA : 53.35 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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : -0.59
Log Po/w (MLOGP) : -0.75
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : -0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 3.55 mg/ml ; 0.0225 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 6.0 mg/ml ; 0.0381 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.52
Solubility : 4.77 mg/ml ; 0.0303 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 458532-96-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 458532-96-2 ]

* 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.

  • Upstream synthesis route of [ 458532-96-2 ]
  • Downstream synthetic route of [ 458532-96-2 ]

[ 458532-96-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 458532-96-2 ]
  • [ 17368-12-6 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 6, p. 1417 - 1421
  • 2
  • [ 73583-37-6 ]
  • [ 458532-96-2 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 22, p. 4369 - 4373
  • 3
  • [ 73583-37-6 ]
  • [ 121-43-7 ]
  • [ 458532-96-2 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 15, p. 3630 - 3633
  • 4
  • [ 76-09-5 ]
  • [ 458532-96-2 ]
  • [ 458532-84-8 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 6, p. 1346 - 1349
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 458532-96-2 ]

Organoboron

Chemical Structure| 1072951-54-2

[ 1072951-54-2 ]

(2,6-Dichloropyridin-4-yl)boronic acid

Similarity: 0.84

Chemical Structure| 1692-15-5

[ 1692-15-5 ]

Pyridin-4-ylboronic acid

Similarity: 0.80

Chemical Structure| 1003043-40-0

[ 1003043-40-0 ]

(6-Chloro-5-methylpyridin-3-yl)boronic acid

Similarity: 0.73

Chemical Structure| 861905-97-7

[ 861905-97-7 ]

(2-Methylpyridin-4-yl)boronic acid hydrochloride

Similarity: 0.72

Chemical Structure| 458532-84-8

[ 458532-84-8 ]

2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Similarity: 0.72

Chlorides

Chemical Structure| 1072951-54-2

[ 1072951-54-2 ]

(2,6-Dichloropyridin-4-yl)boronic acid

Similarity: 0.84

Chemical Structure| 1003043-40-0

[ 1003043-40-0 ]

(6-Chloro-5-methylpyridin-3-yl)boronic acid

Similarity: 0.73

Chemical Structure| 458532-84-8

[ 458532-84-8 ]

2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Similarity: 0.72

Chemical Structure| 1070893-11-6

[ 1070893-11-6 ]

(4,6-Dichloropyridine-3yl)boronic acid

Similarity: 0.70

Chemical Structure| 148493-34-9

[ 148493-34-9 ]

2,6-Dichloropyridin-3-ylboronic acid

Similarity: 0.68

Related Parent Nucleus of
[ 458532-96-2 ]

Pyridines

Chemical Structure| 1072951-54-2

[ 1072951-54-2 ]

(2,6-Dichloropyridin-4-yl)boronic acid

Similarity: 0.84

Chemical Structure| 1692-15-5

[ 1692-15-5 ]

Pyridin-4-ylboronic acid

Similarity: 0.80

Chemical Structure| 1003043-40-0

[ 1003043-40-0 ]

(6-Chloro-5-methylpyridin-3-yl)boronic acid

Similarity: 0.73

Chemical Structure| 861905-97-7

[ 861905-97-7 ]

(2-Methylpyridin-4-yl)boronic acid hydrochloride

Similarity: 0.72

Chemical Structure| 458532-84-8

[ 458532-84-8 ]

2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Similarity: 0.72