Home Cart 0 Sign in  
X

[ CAS No. 13852-51-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 13852-51-2
Chemical Structure| 13852-51-2
Chemical Structure| 13852-51-2
Structure of 13852-51-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 13852-51-2 ]

Related Doc. of [ 13852-51-2 ]

Alternatived Products of [ 13852-51-2 ]

Product Details of [ 13852-51-2 ]

CAS No. :13852-51-2 MDL No. :MFCD00043921
Formula : C7H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OKOSGBYZOWWAPH-UHFFFAOYSA-N
M.W : 186.60 Pubchem ID :83772
Synonyms :

Calculated chemistry of [ 13852-51-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.64
TPSA : 71.84 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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.06
Consensus Log Po/w : 1.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.47 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.118 mg/ml ; 0.000635 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.703 mg/ml ; 0.00377 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 13852-51-2 ]

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 [ 13852-51-2 ]

* 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 [ 13852-51-2 ]
  • Downstream synthetic route of [ 13852-51-2 ]

[ 13852-51-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 5900-55-0 ]
  • [ 13852-51-2 ]
  • [ 13852-53-4 ]
Reference: [1] Journal of the Chemical Society, 1925, vol. 127, p. 2348
[2] Journal of the Chemical Society, 1925, vol. 127, p. 2348
  • 2
  • [ 5900-55-0 ]
  • [ 13852-51-2 ]
Reference: [1] Journal of the Chemical Society [Section] C: Organic, 1967, p. 400 - 404
[2] Yuki Gosei Kagaku Kyokaishi, 1952, vol. 10, p. 542,544[3] Chem.Abstr., 1953, p. 4085
  • 3
  • [ 13852-50-1 ]
  • [ 13852-51-2 ]
Reference: [1] Yuki Gosei Kagaku Kyokaishi, 1952, vol. 10, p. 542,544[2] Chem.Abstr., 1953, p. 4085
  • 4
  • [ 55816-02-9 ]
  • [ 13852-51-2 ]
Reference: [1] Yuki Gosei Kagaku Kyokaishi, 1952, vol. 10, p. 542,544[2] Chem.Abstr., 1953, p. 4085
  • 5
  • [ 55816-01-8 ]
  • [ 13852-51-2 ]
Reference: [1] Yuki Gosei Kagaku Kyokaishi, 1952, vol. 10, p. 542,544[2] Chem.Abstr., 1953, p. 4085
  • 6
  • [ 95-79-4 ]
  • [ 13852-51-2 ]
Reference: [1] Yuki Gosei Kagaku Kyokaishi, 1952, vol. 10, p. 542,544[2] Chem.Abstr., 1953, p. 4085
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 13852-51-2 ]

Aryls

Chemical Structure| 52753-43-2

[ 52753-43-2 ]

2-Chloro-4,5-dimethylnitrobenzene

Similarity: 0.95

Chemical Structure| 118665-00-2

[ 118665-00-2 ]

1,5-Dichloro-3-methyl-2-nitrobenzene

Similarity: 0.93

Chemical Structure| 38939-88-7

[ 38939-88-7 ]

2-Chloro-4-methyl-1-nitrobenzene

Similarity: 0.93

Chemical Structure| 16582-38-0

[ 16582-38-0 ]

1-Chloro-3-methyl-5-nitrobenzene

Similarity: 0.89

Chemical Structure| 825-41-2

[ 825-41-2 ]

3-Chloro-4-nitroaniline

Similarity: 0.88

Chlorides

Chemical Structure| 52753-43-2

[ 52753-43-2 ]

2-Chloro-4,5-dimethylnitrobenzene

Similarity: 0.95

Chemical Structure| 118665-00-2

[ 118665-00-2 ]

1,5-Dichloro-3-methyl-2-nitrobenzene

Similarity: 0.93

Chemical Structure| 38939-88-7

[ 38939-88-7 ]

2-Chloro-4-methyl-1-nitrobenzene

Similarity: 0.93

Chemical Structure| 16582-38-0

[ 16582-38-0 ]

1-Chloro-3-methyl-5-nitrobenzene

Similarity: 0.89

Chemical Structure| 825-41-2

[ 825-41-2 ]

3-Chloro-4-nitroaniline

Similarity: 0.88

Amines

Chemical Structure| 825-41-2

[ 825-41-2 ]

3-Chloro-4-nitroaniline

Similarity: 0.88

Chemical Structure| 219312-44-4

[ 219312-44-4 ]

5-Chloro-2-methyl-3-nitroaniline

Similarity: 0.85

Chemical Structure| 67073-39-6

[ 67073-39-6 ]

4-Chloro-5-nitrobenzene-1,2-diamine

Similarity: 0.85

Chemical Structure| 59483-54-4

[ 59483-54-4 ]

3-Chloro-2-nitroaniline

Similarity: 0.80

Chemical Structure| 64863-10-1

[ 64863-10-1 ]

3-Chloro-2-methyl-4-nitroaniline

Similarity: 0.80

Nitroes

Chemical Structure| 52753-43-2

[ 52753-43-2 ]

2-Chloro-4,5-dimethylnitrobenzene

Similarity: 0.95

Chemical Structure| 118665-00-2

[ 118665-00-2 ]

1,5-Dichloro-3-methyl-2-nitrobenzene

Similarity: 0.93

Chemical Structure| 38939-88-7

[ 38939-88-7 ]

2-Chloro-4-methyl-1-nitrobenzene

Similarity: 0.93

Chemical Structure| 16582-38-0

[ 16582-38-0 ]

1-Chloro-3-methyl-5-nitrobenzene

Similarity: 0.89

Chemical Structure| 825-41-2

[ 825-41-2 ]

3-Chloro-4-nitroaniline

Similarity: 0.88