Home Cart 0 Sign in  
X

[ CAS No. 1234616-41-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1234616-41-1
Chemical Structure| 1234616-41-1
Chemical Structure| 1234616-41-1
Structure of 1234616-41-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1234616-41-1 ]

Related Doc. of [ 1234616-41-1 ]

Alternatived Products of [ 1234616-41-1 ]

Product Details of [ 1234616-41-1 ]

CAS No. :1234616-41-1 MDL No. :MFCD17015871
Formula : C9H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SRKXVESHUPPYMO-UHFFFAOYSA-N
M.W : 174.16 Pubchem ID :17852343
Synonyms :

Calculated chemistry of [ 1234616-41-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.5
TPSA : 63.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 0.64
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 0.59
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 0.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.6 mg/ml ; 0.0149 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 5.02 mg/ml ; 0.0288 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.349 mg/ml ; 0.002 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 1234616-41-1 ]

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 [ 1234616-41-1 ]

* 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.

  • Downstream synthetic route of [ 1234616-41-1 ]

[ 1234616-41-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1638763-25-3 ]
  • [ 1234616-41-1 ]
YieldReaction ConditionsOperation in experiment
98% With lithium hydroxide 116.2 Step 2: Step 2: Quinazoline-7-carboxylic acid A mixture of methyl quinazoline-7-carboxylate (180 mg, 0.900 mmol), lithium hydroxide (70.0 mg, 2.70 mmol), water (5 mL) and THF (15 mL) was stirred at room temperature for 2 h. The reaction mixture was evaporated in vacuo. The residue was dissolved in water (10 mL) and the pH was adjusted to 2 with acetic acid. The resulting precipitate was collected by filtration to yield 150 mg (98%) of the title compound as off-white solid. LCMS (ESI): [M-H]-=173.
  • 2
  • [ 89892-22-8 ]
  • quinazoline-7-carboxylic acid [ No CAS ]
  • 3
  • [ 1234616-41-1 ]
  • [ 2088847-40-7 ]
  • 4
  • [ 1234616-41-1 ]
  • [ 2088849-69-6 ]
  • 5
  • [ 2088847-25-8 ]
  • [ 2088849-56-1 ]
  • [ 1234616-41-1 ]
  • [ 2088849-68-5 ]
YieldReaction ConditionsOperation in experiment
116.3 Step 3: Step 3: N-(8-Bromo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-6-yl)quinazoline-7-carboxamide The title compound (crude) was generated from 8-bromo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-6-amine from Example 101 (188 mg, 0.770 mmol) and quinazoline-7-carboxylic acid (150 mg, 0.860 mmol) following a procedure analogous to Example 125, step 1. LCMS (ESI): [M+H]+=399/401.
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1234616-41-1 ]

Carboxylic Acids

Chemical Structure| 852180-74-6

[ 852180-74-6 ]

3-(Pyrimidin-5-yl)benzoic acid

Similarity: 0.91

Chemical Structure| 216959-91-0

[ 216959-91-0 ]

4-(Pyrimidin-5-yl)benzoic acid

Similarity: 0.91

Chemical Structure| 937271-47-1

[ 937271-47-1 ]

3-(2-Chloropyrimidin-4-yl)benzoic acid

Similarity: 0.86

Chemical Structure| 914349-45-4

[ 914349-45-4 ]

3-(2-Aminopyrimidin-5-yl)benzoic acid

Similarity: 0.83

Chemical Structure| 222987-21-5

[ 222987-21-5 ]

4-(2-Aminopyrimidin-5-yl)benzoic acid

Similarity: 0.83

Related Parent Nucleus of
[ 1234616-41-1 ]

Quinazolines

Chemical Structure| 1036755-95-9

[ 1036755-95-9 ]

Methyl 2-oxo-1,2-dihydroquinazoline-6-carboxylate

Similarity: 0.85

Chemical Structure| 1823899-37-1

[ 1823899-37-1 ]

Quinazoline-8-carbaldehyde

Similarity: 0.80

Chemical Structure| 1841081-27-3

[ 1841081-27-3 ]

Ethyl 2,4-dichloroquinazoline-6-carboxylate

Similarity: 0.73

Chemical Structure| 769916-07-6

[ 769916-07-6 ]

6-Bromoquinazoline-4-carboxylic acid

Similarity: 0.72

Chemical Structure| 474710-78-6

[ 474710-78-6 ]

Methyl 6-bromoquinazoline-4-carboxylate

Similarity: 0.69