Home Cart 0 Sign in  

[ CAS No. 1147-43-9 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1147-43-9
Chemical Structure| 1147-43-9
Structure of 1147-43-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 1147-43-9 ]

Related Doc. of [ 1147-43-9 ]

Alternatived Products of [ 1147-43-9 ]

Product Details of [ 1147-43-9 ]

CAS No. :1147-43-9 MDL No. :MFCD00007715
Formula : C14H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KORKIRUGUNPQML-UHFFFAOYSA-N
M.W :241.24 g/mol Pubchem ID :70847
Synonyms :

Calculated chemistry of [ 1147-43-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.68
TPSA : 80.39 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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.189 mg/ml ; 0.000785 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.0519 mg/ml ; 0.000215 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0315 mg/ml ; 0.000131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 1147-43-9 ]

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 [ 1147-43-9 ]

* 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 [ 1147-43-9 ]
  • Downstream synthetic route of [ 1147-43-9 ]

[ 1147-43-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1147-43-9 ]
  • [ 1143-50-6 ]
Reference: [1] Patent: US5869483, 1999, A,
[2] Patent: US5736538, 1998, A,
[3] Patent: US5739128, 1998, A,
[4] Patent: US5686445, 1997, A,
[5] Patent: US5512563, 1996, A,
[6] Patent: US5849735, 1998, A,
[7] Patent: US5693635, 1997, A,
[8] Patent: US5747487, 1998, A,
[9] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 11, p. 565
  • 2
  • [ 1147-43-9 ]
  • [ 17356-08-0 ]
  • [ 1143-50-6 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 34, p. 7664 - 7674
  • 3
  • [ 1147-43-9 ]
  • [ 98-95-3 ]
  • [ 7732-18-5 ]
  • [ 1143-50-6 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 11, p. 565
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 11, p. 565
Historical Records

Related Functional Groups of
[ 1147-43-9 ]

Aryls

Chemical Structure| 24094-44-8

[ 24094-44-8 ]

1-Amino-2-(Hydroxymethyl)anthracene-9,10-dione

Similarity: 0.87

Chemical Structure| 66232-56-2

[ 66232-56-2 ]

2-Amino-6-ethylbenzoic acid

Similarity: 0.87

Chemical Structure| 53589-27-8

[ 53589-27-8 ]

5-Acetyl-2-aminobenzoic acid

Similarity: 0.84

Chemical Structure| 2486-74-0

[ 2486-74-0 ]

4-Amino-2-ethylbenzoic acid

Similarity: 0.82

Chemical Structure| 4127-56-4

[ 4127-56-4 ]

1-(2-Amino-6-methylphenyl)ethanone

Similarity: 0.82

Ketones

Chemical Structure| 24094-44-8

[ 24094-44-8 ]

1-Amino-2-(Hydroxymethyl)anthracene-9,10-dione

Similarity: 0.87

Chemical Structure| 53589-27-8

[ 53589-27-8 ]

5-Acetyl-2-aminobenzoic acid

Similarity: 0.84

Chemical Structure| 4127-56-4

[ 4127-56-4 ]

1-(2-Amino-6-methylphenyl)ethanone

Similarity: 0.82

Chemical Structure| 111714-47-7

[ 111714-47-7 ]

Methyl 3-acetyl-4-aminobenzoate

Similarity: 0.80

Chemical Structure| 76972-25-3

[ 76972-25-3 ]

2-(2,3-Dimethylbenzoyl)benzoic acid

Similarity: 0.80

Amines

Chemical Structure| 24094-44-8

[ 24094-44-8 ]

1-Amino-2-(Hydroxymethyl)anthracene-9,10-dione

Similarity: 0.87

Chemical Structure| 66232-56-2

[ 66232-56-2 ]

2-Amino-6-ethylbenzoic acid

Similarity: 0.87

Chemical Structure| 53589-27-8

[ 53589-27-8 ]

5-Acetyl-2-aminobenzoic acid

Similarity: 0.84

Chemical Structure| 2486-74-0

[ 2486-74-0 ]

4-Amino-2-ethylbenzoic acid

Similarity: 0.82

Chemical Structure| 4127-56-4

[ 4127-56-4 ]

1-(2-Amino-6-methylphenyl)ethanone

Similarity: 0.82

Carboxylic Acids

Chemical Structure| 66232-56-2

[ 66232-56-2 ]

2-Amino-6-ethylbenzoic acid

Similarity: 0.87

Chemical Structure| 53589-27-8

[ 53589-27-8 ]

5-Acetyl-2-aminobenzoic acid

Similarity: 0.84

Chemical Structure| 2486-74-0

[ 2486-74-0 ]

4-Amino-2-ethylbenzoic acid

Similarity: 0.82

Chemical Structure| 51688-75-6

[ 51688-75-6 ]

4-Amino-3-ethylbenzoic acid

Similarity: 0.82

Chemical Structure| 184163-26-6

[ 184163-26-6 ]

4-Amino-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

Similarity: 0.82