Home Cart 0 Sign in  
X

[ CAS No. 153199-54-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 153199-54-3
Chemical Structure| 153199-54-3
Chemical Structure| 153199-54-3
Structure of 153199-54-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 153199-54-3 ]

Related Doc. of [ 153199-54-3 ]

Alternatived Products of [ 153199-54-3 ]

Product Details of [ 153199-54-3 ]

CAS No. :153199-54-3 MDL No. :MFCD11044354
Formula : C6H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JHKBAGPVKNQUOC-UHFFFAOYSA-N
M.W : 125.13 Pubchem ID :11094609
Synonyms :

Calculated chemistry of [ 153199-54-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.75
TPSA : 42.35 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : 0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 5.73 mg/ml ; 0.0458 mol/l
Class : Very soluble
Log S (Ali) : -0.93
Solubility : 14.8 mg/ml ; 0.118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.53
Solubility : 3.66 mg/ml ; 0.0292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 153199-54-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312+P330-P501 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 153199-54-3 ]

* 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 [ 153199-54-3 ]
  • Downstream synthetic route of [ 153199-54-3 ]

[ 153199-54-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 186581-53-3 ]
  • [ 153199-54-3 ]
  • [ 109613-93-6 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 37, p. 8373 - 8380
[2] Journal of Antibiotics, 1998, vol. 51, # 12, p. 1113 - 1116
  • 2
  • [ 153199-54-3 ]
  • [ 18107-18-1 ]
  • [ 109613-93-6 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 17, p. 2246 - 2249
  • 3
  • [ 153199-54-3 ]
  • [ 107512-35-6 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 37, p. 8373 - 8380
  • 4
  • [ 153199-54-3 ]
  • [ 220437-83-2 ]
Reference: [1] Journal of Antibiotics, 1998, vol. 51, # 12, p. 1113 - 1116
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 153199-54-3 ]

Ethers

Chemical Structure| 62885-41-0

[ 62885-41-0 ]

3-Methoxypyridin-4-ol

Similarity: 0.97

Chemical Structure| 109613-93-6

[ 109613-93-6 ]

3,4-Dimethoxypyridine

Similarity: 0.97

Chemical Structure| 7295-76-3

[ 7295-76-3 ]

3-Methoxypyridine

Similarity: 0.84

Chemical Structure| 620-08-6

[ 620-08-6 ]

4-Methoxypyridine

Similarity: 0.84

Chemical Structure| 1810-58-8

[ 1810-58-8 ]

6-Methoxyisoquinolin-7-ol

Similarity: 0.82

Alcohols

Chemical Structure| 62885-41-0

[ 62885-41-0 ]

3-Methoxypyridin-4-ol

Similarity: 0.97

Chemical Structure| 10182-48-6

[ 10182-48-6 ]

Pyridine-3,4-diol

Similarity: 0.87

Chemical Structure| 1810-58-8

[ 1810-58-8 ]

6-Methoxyisoquinolin-7-ol

Similarity: 0.82

Chemical Structure| 109345-94-0

[ 109345-94-0 ]

5-Methoxypyridin-3-ol

Similarity: 0.82

Chemical Structure| 83010-87-1

[ 83010-87-1 ]

7-Methoxyquinolin-8-ol

Similarity: 0.82

Related Parent Nucleus of
[ 153199-54-3 ]

Pyridines

Chemical Structure| 62885-41-0

[ 62885-41-0 ]

3-Methoxypyridin-4-ol

Similarity: 0.97

Chemical Structure| 109613-93-6

[ 109613-93-6 ]

3,4-Dimethoxypyridine

Similarity: 0.97

Chemical Structure| 10182-48-6

[ 10182-48-6 ]

Pyridine-3,4-diol

Similarity: 0.87

Chemical Structure| 7295-76-3

[ 7295-76-3 ]

3-Methoxypyridine

Similarity: 0.84

Chemical Structure| 620-08-6

[ 620-08-6 ]

4-Methoxypyridine

Similarity: 0.84