Home Cart 0 Sign in  

[ CAS No. 2974-94-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2974-94-9
Chemical Structure| 2974-94-9
Structure of 2974-94-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2974-94-9 ]

Related Doc. of [ 2974-94-9 ]

Alternatived Products of [ 2974-94-9 ]

Product Details of [ 2974-94-9 ]

CAS No. :2974-94-9 MDL No. :MFCD00060666
Formula : C12H9IO Boiling Point : -
Linear Structure Formula :- InChI Key :BDKOUDYNKRCDEC-UHFFFAOYSA-N
M.W : 296.10 Pubchem ID :520399
Synonyms :

Calculated chemistry of [ 2974-94-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.68
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 4.86
Log Po/w (WLOGP) : 4.08
Log Po/w (MLOGP) : 4.14
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 4.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.24
Solubility : 0.0017 mg/ml ; 0.00000576 mol/l
Class : Moderately soluble
Log S (Ali) : -4.79
Solubility : 0.00482 mg/ml ; 0.0000163 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.59
Solubility : 0.000752 mg/ml ; 0.00000254 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 2974-94-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2974-94-9 ]

* 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 [ 2974-94-9 ]
  • Downstream synthetic route of [ 2974-94-9 ]

[ 2974-94-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 78-08-0 ]
  • [ 2974-94-9 ]
  • [ 4973-29-9 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 14, p. 3001 - 3008
  • 2
  • [ 696-62-8 ]
  • [ 369-57-3 ]
  • [ 613-37-6 ]
  • [ 28896-47-1 ]
  • [ 2974-94-9 ]
  • [ 87441-18-7 ]
  • [ 75581-11-2 ]
  • [ 87441-17-6 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1983, p. 803 - 808
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 2974-94-9 ]

Aryls

Chemical Structure| 34883-46-0

[ 34883-46-0 ]

1-Iodo-2-phenoxybenzene

Similarity: 0.90

Chemical Structure| 766-85-8

[ 766-85-8 ]

3-iodoanisole

Similarity: 0.89

Chemical Structure| 41046-70-2

[ 41046-70-2 ]

2-Iodo-5-methoxyphenol

Similarity: 0.85

Chemical Structure| 5460-32-2

[ 5460-32-2 ]

4-Iodo-1,2-dimethoxybenzene

Similarity: 0.85

Chemical Structure| 1878-94-0

[ 1878-94-0 ]

2-(4-Iodophenoxy)acetic acid

Similarity: 0.80

Ethers

Chemical Structure| 34883-46-0

[ 34883-46-0 ]

1-Iodo-2-phenoxybenzene

Similarity: 0.90

Chemical Structure| 766-85-8

[ 766-85-8 ]

3-iodoanisole

Similarity: 0.89

Chemical Structure| 41046-70-2

[ 41046-70-2 ]

2-Iodo-5-methoxyphenol

Similarity: 0.85

Chemical Structure| 5460-32-2

[ 5460-32-2 ]

4-Iodo-1,2-dimethoxybenzene

Similarity: 0.85

Chemical Structure| 1878-94-0

[ 1878-94-0 ]

2-(4-Iodophenoxy)acetic acid

Similarity: 0.80