Home Cart 0 Sign in  
X

[ CAS No. 4755-72-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 4755-72-0
Chemical Structure| 4755-72-0
Chemical Structure| 4755-72-0
Structure of 4755-72-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 4755-72-0 ]

Related Doc. of [ 4755-72-0 ]

Alternatived Products of [ 4755-72-0 ]

Product Details of [ 4755-72-0 ]

CAS No. :4755-72-0 MDL No. :MFCD00037753
Formula : C8H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QKSGIGXOKHZCQZ-UHFFFAOYSA-N
M.W :170.59 Pubchem ID :98950
Synonyms :

Calculated chemistry of [ 4755-72-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.78
TPSA : 37.3 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.541 mg/ml ; 0.00317 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.51 mg/ml ; 0.00299 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.634 mg/ml ; 0.00372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 4755-72-0 ]

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 [ 4755-72-0 ]

* 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 [ 4755-72-0 ]
  • Downstream synthetic route of [ 4755-72-0 ]

[ 4755-72-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 74586-57-5 ]
  • [ 4870-65-9 ]
  • [ 4755-72-0 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 25, p. 5214 - 5215
  • 2
  • [ 98-87-3 ]
  • [ 124-38-9 ]
  • [ 103-82-2 ]
  • [ 4755-72-0 ]
  • [ 2613-89-0 ]
Reference: [1] Tetrahedron Letters, 1984, vol. 25, # 38, p. 4307 - 4308
[2] Tetrahedron Letters, 1984, vol. 25, # 38, p. 4307 - 4308
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 4755-72-0 ]

Aryls

Chemical Structure| 95335-46-9

[ 95335-46-9 ]

2-(2-(Chloromethyl)phenyl)acetic acid

Similarity: 0.79

Chemical Structure| 18841-64-0

[ 18841-64-0 ]

Methyl 2-Chloro-3-phenylpropionate

Similarity: 0.74

Chemical Structure| 5398-79-8

[ 5398-79-8 ]

2-(2,5-Dichlorophenyl)acetic acid

Similarity: 0.68

Chemical Structure| 19719-28-9

[ 19719-28-9 ]

2,4-Dichlorophenylacetic acid

Similarity: 0.67

Chemical Structure| 1878-65-5

[ 1878-65-5 ]

3-Chlorophenylacetic acid

Similarity: 0.67

Chlorides

Chemical Structure| 95335-46-9

[ 95335-46-9 ]

2-(2-(Chloromethyl)phenyl)acetic acid

Similarity: 0.79

Chemical Structure| 18841-64-0

[ 18841-64-0 ]

Methyl 2-Chloro-3-phenylpropionate

Similarity: 0.74

Chemical Structure| 5398-79-8

[ 5398-79-8 ]

2-(2,5-Dichlorophenyl)acetic acid

Similarity: 0.68

Chemical Structure| 19719-28-9

[ 19719-28-9 ]

2,4-Dichlorophenylacetic acid

Similarity: 0.67

Chemical Structure| 1878-65-5

[ 1878-65-5 ]

3-Chlorophenylacetic acid

Similarity: 0.67

Benzyl Chlorides

Chemical Structure| 95335-46-9

[ 95335-46-9 ]

2-(2-(Chloromethyl)phenyl)acetic acid

Similarity: 0.79

Chemical Structure| 85888-81-9

[ 85888-81-9 ]

2-(Chloromethyl)benzoic acid

Similarity: 0.63

Chemical Structure| 31719-77-4

[ 31719-77-4 ]

3-(Chloromethyl)benzoic acid

Similarity: 0.63

Chemical Structure| 1642-81-5

[ 1642-81-5 ]

4-(Chloromethyl)benzoic acid

Similarity: 0.63

Chemical Structure| 34040-64-7

[ 34040-64-7 ]

Methyl 4-(chloromethyl)benzoate

Similarity: 0.58

Carboxylic Acids

Chemical Structure| 95335-46-9

[ 95335-46-9 ]

2-(2-(Chloromethyl)phenyl)acetic acid

Similarity: 0.79

Chemical Structure| 5398-79-8

[ 5398-79-8 ]

2-(2,5-Dichlorophenyl)acetic acid

Similarity: 0.68

Chemical Structure| 1878-66-6

[ 1878-66-6 ]

2-(4-Chlorophenyl)acetic acid

Similarity: 0.67

Chemical Structure| 19719-28-9

[ 19719-28-9 ]

2,4-Dichlorophenylacetic acid

Similarity: 0.67

Chemical Structure| 1878-65-5

[ 1878-65-5 ]

3-Chlorophenylacetic acid

Similarity: 0.67