Home Cart 0 Sign in  

[ CAS No. 1368231-70-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1368231-70-2
Chemical Structure| 1368231-70-2
Structure of 1368231-70-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1368231-70-2 ]

Related Doc. of [ 1368231-70-2 ]

Alternatived Products of [ 1368231-70-2 ]

Product Details of [ 1368231-70-2 ]

CAS No. :1368231-70-2 MDL No. :MFCD22035920
Formula : C9H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :QMULHCUEKZWWSC-UHFFFAOYSA-N
M.W : 224.05 Pubchem ID :70701020
Synonyms :

Calculated chemistry of [ 1368231-70-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.39
TPSA : 32.86 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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.74
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.108 mg/ml ; 0.00048 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.297 mg/ml ; 0.00133 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.0182 mg/ml ; 0.0000811 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 1368231-70-2 ]

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

Related Functional Groups of
[ 1368231-70-2 ]

Bromides

Chemical Structure| 6127-18-0

[ 6127-18-0 ]

4-Bromo-2-methyl-1H-indole

Similarity: 0.89

Chemical Structure| 52488-36-5

[ 52488-36-5 ]

4-Bromo-1H-indole

Similarity: 0.87

Chemical Structure| 885520-48-9

[ 885520-48-9 ]

4-Bromo-6-methyl-1H-indole

Similarity: 0.85

Chemical Structure| 610794-15-5

[ 610794-15-5 ]

4-Bromo-5-methyl-1H-indole

Similarity: 0.85

Chemical Structure| 99910-50-6

[ 99910-50-6 ]

4,6-Dibromo-1H-indole

Similarity: 0.85

Aldehydes

Chemical Structure| 89909-51-3

[ 89909-51-3 ]

4-Bromo-3,5-dimethyl-1H-pyrrole-2-carbaldehyde

Similarity: 0.84

Chemical Structure| 17826-04-9

[ 17826-04-9 ]

6-Bromo-1H-indole-3-carbaldehyde

Similarity: 0.79

Chemical Structure| 19005-93-7

[ 19005-93-7 ]

1H-Indole-2-carbaldehyde

Similarity: 0.74

Chemical Structure| 10102-94-0

[ 10102-94-0 ]

5-Bromo-1-methyl-1H-indole-3-carbaldehyde

Similarity: 0.74

Chemical Structure| 59278-65-8

[ 59278-65-8 ]

2-Amino-4-bromobenzaldehyde

Similarity: 0.71

Related Parent Nucleus of
[ 1368231-70-2 ]

Indoles

Chemical Structure| 6127-18-0

[ 6127-18-0 ]

4-Bromo-2-methyl-1H-indole

Similarity: 0.89

Chemical Structure| 52488-36-5

[ 52488-36-5 ]

4-Bromo-1H-indole

Similarity: 0.87

Chemical Structure| 885520-48-9

[ 885520-48-9 ]

4-Bromo-6-methyl-1H-indole

Similarity: 0.85

Chemical Structure| 610794-15-5

[ 610794-15-5 ]

4-Bromo-5-methyl-1H-indole

Similarity: 0.85

Chemical Structure| 99910-50-6

[ 99910-50-6 ]

4,6-Dibromo-1H-indole

Similarity: 0.85