Home Cart 0 Sign in  
X

[ CAS No. 55270-27-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 55270-27-4
Chemical Structure| 55270-27-4
Chemical Structure| 55270-27-4
Structure of 55270-27-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 55270-27-4 ]

Related Doc. of [ 55270-27-4 ]

Alternatived Products of [ 55270-27-4 ]

Product Details of [ 55270-27-4 ]

CAS No. :55270-27-4 MDL No. :MFCD05155261
Formula : C9H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :YWOLBIUYICZCLK-UHFFFAOYSA-N
M.W : 223.07 Pubchem ID :311870
Synonyms :

Calculated chemistry of [ 55270-27-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.85
TPSA : 38.91 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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.0923 mg/ml ; 0.000414 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.274 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.014 mg/ml ; 0.000063 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 55270-27-4 ]

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 [ 55270-27-4 ]

* 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 [ 55270-27-4 ]
  • Downstream synthetic route of [ 55270-27-4 ]

[ 55270-27-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1532-84-9 ]
  • [ 55270-27-4 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 4, p. 1310 - 1315
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 55270-27-4 ]

Bromides

Chemical Structure| 852570-80-0

[ 852570-80-0 ]

5-Bromoisoquinolin-1-amine

Similarity: 0.90

Chemical Structure| 959558-28-2

[ 959558-28-2 ]

4-Bromo-2,7-naphthyridin-1-amine

Similarity: 0.90

Chemical Structure| 374537-97-0

[ 374537-97-0 ]

2-Amino-5-bromo-3,4-dimethylpyridine

Similarity: 0.90

Chemical Structure| 1204298-52-1

[ 1204298-52-1 ]

4-Bromo-6-methylisoquinoline

Similarity: 0.83

Chemical Structure| 98198-48-2

[ 98198-48-2 ]

2-Amino-5-bromo-4-methylpyridine

Similarity: 0.83

Amines

Chemical Structure| 852570-80-0

[ 852570-80-0 ]

5-Bromoisoquinolin-1-amine

Similarity: 0.90

Chemical Structure| 959558-28-2

[ 959558-28-2 ]

4-Bromo-2,7-naphthyridin-1-amine

Similarity: 0.90

Chemical Structure| 374537-97-0

[ 374537-97-0 ]

2-Amino-5-bromo-3,4-dimethylpyridine

Similarity: 0.90

Chemical Structure| 98198-48-2

[ 98198-48-2 ]

2-Amino-5-bromo-4-methylpyridine

Similarity: 0.83

Chemical Structure| 3430-21-5

[ 3430-21-5 ]

5-Bromo-3-methylpyridin-2-amine

Similarity: 0.83

Related Parent Nucleus of
[ 55270-27-4 ]

Isoquinolines

Chemical Structure| 852570-80-0

[ 852570-80-0 ]

5-Bromoisoquinolin-1-amine

Similarity: 0.90

Chemical Structure| 1532-97-4

[ 1532-97-4 ]

4-Bromoisoquinoline

Similarity: 0.83

Chemical Structure| 1204298-52-1

[ 1204298-52-1 ]

4-Bromo-6-methylisoquinoline

Similarity: 0.83

Chemical Structure| 1532-84-9

[ 1532-84-9 ]

Isoquinolin-1-amine

Similarity: 0.79

Chemical Structure| 215453-26-2

[ 215453-26-2 ]

6-Bromoisoquinolin-1-ylamine

Similarity: 0.79