Home Cart 0 Sign in  

[ CAS No. 110683-22-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 110683-22-2
Chemical Structure| 110683-22-2
Structure of 110683-22-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 110683-22-2 ]

Related Doc. of [ 110683-22-2 ]

Alternatived Products of [ 110683-22-2 ]

Product Details of [ 110683-22-2 ]

CAS No. :110683-22-2 MDL No. :MFCD12024928
Formula : C10H7N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GSZQAIJMONCDFZ-UHFFFAOYSA-N
M.W : 229.20 Pubchem ID :11831208
Synonyms :

Calculated chemistry of [ 110683-22-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.06
TPSA : 110.69 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) : -7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.74
Log Po/w (XLOGP3) : 0.16
Log Po/w (WLOGP) : 0.56
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.58 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (Ali) : -2.04
Solubility : 2.08 mg/ml ; 0.00908 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0309 mg/ml ; 0.000135 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.66

Safety of [ 110683-22-2 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 110683-22-2 ]

* 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 [ 110683-22-2 ]
  • Downstream synthetic route of [ 110683-22-2 ]

[ 110683-22-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 141283-42-3 ]
  • [ 110683-22-2 ]
Reference: [1] Patent: US5990142, 1999, A,
  • 2
  • [ 30131-16-9 ]
  • [ 110683-22-2 ]
  • [ 103177-37-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 1, p. 84 - 91
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 110683-22-2 ]

Ketones

Chemical Structure| 871101-87-0

[ 871101-87-0 ]

1-(3-Amino-4-(benzyloxy)-2-hydroxyphenyl)ethanone

Similarity: 0.55

Chemical Structure| 60207-18-3

[ 60207-18-3 ]

1-(4-Amino-2-methoxyphenyl)ethanone

Similarity: 0.55

Chemical Structure| 42465-54-3

[ 42465-54-3 ]

1-(2-Amino-3-methoxyphenyl)ethanone

Similarity: 0.55

Chemical Structure| 103440-75-1

[ 103440-75-1 ]

7-Aminochroman-4-one

Similarity: 0.54

Chemical Structure| 1035229-32-3

[ 1035229-32-3 ]

8-Acetyl-5-(benzyloxy)-2H-benzo[b][1,4]oxazin-3(4H)-one

Similarity: 0.53

Amines

Chemical Structure| 871101-87-0

[ 871101-87-0 ]

1-(3-Amino-4-(benzyloxy)-2-hydroxyphenyl)ethanone

Similarity: 0.55

Chemical Structure| 60207-18-3

[ 60207-18-3 ]

1-(4-Amino-2-methoxyphenyl)ethanone

Similarity: 0.55

Chemical Structure| 42465-54-3

[ 42465-54-3 ]

1-(2-Amino-3-methoxyphenyl)ethanone

Similarity: 0.55

Chemical Structure| 103440-75-1

[ 103440-75-1 ]

7-Aminochroman-4-one

Similarity: 0.54

Chemical Structure| 2476-29-1

[ 2476-29-1 ]

1-(4-Amino-2-hydroxyphenyl)ethanone

Similarity: 0.53

Related Parent Nucleus of
[ 110683-22-2 ]

Other Aromatic Heterocycles

Chemical Structure| 103440-75-1

[ 103440-75-1 ]

7-Aminochroman-4-one

Similarity: 0.54

Chemical Structure| 1035229-32-3

[ 1035229-32-3 ]

8-Acetyl-5-(benzyloxy)-2H-benzo[b][1,4]oxazin-3(4H)-one

Similarity: 0.53

Chemical Structure| 869478-09-1

[ 869478-09-1 ]

8-Acetyl-6-(benzyloxy)-2H-benzo[b][1,4]oxazin-3(4H)-one

Similarity: 0.53

Chemical Structure| 7477-13-6

[ 7477-13-6 ]

Tetrazolo[1,5-a]pyridine-6-carboxylic acid

Similarity: 0.53

Chemical Structure| 15485-80-0

[ 15485-80-0 ]

7-Hydroxy-4'-nitroisoflavone

Similarity: 0.53