Home Cart 0 Sign in  

[ CAS No. 1257535-42-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1257535-42-4
Chemical Structure| 1257535-42-4
Structure of 1257535-42-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1257535-42-4 ]

Related Doc. of [ 1257535-42-4 ]

Alternatived Products of [ 1257535-42-4 ]

Product Details of [ 1257535-42-4 ]

CAS No. :1257535-42-4 MDL No. :MFCD17214203
Formula : C7H10BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :QNMYNZFJYJEBGB-UHFFFAOYSA-N
M.W : 237.52 Pubchem ID :53395589
Synonyms :

Calculated chemistry of [ 1257535-42-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.54
TPSA : 38.91 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.522 mg/ml ; 0.0022 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 2.22 mg/ml ; 0.00936 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.115 mg/ml ; 0.000484 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 1257535-42-4 ]

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:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1257535-42-4 ]

Bromides

Chemical Structure| 1391450-63-7

[ 1391450-63-7 ]

(S)-1-(5-Bromopyridin-2-yl)ethanamine dihydrochloride

Similarity: 0.89

Chemical Structure| 1263094-16-1

[ 1263094-16-1 ]

(S)-1-(5-Bromopyridin-2-yl)ethanamine hydrochloride

Similarity: 0.89

Chemical Structure| 1251953-03-3

[ 1251953-03-3 ]

(5-Bromopyridin-2-yl)methanamine dihydrochloride

Similarity: 0.88

Chemical Structure| 173999-23-0

[ 173999-23-0 ]

(5-Bromopyridin-2-yl)methanamine

Similarity: 0.87

Chemical Structure| 27063-90-7

[ 27063-90-7 ]

5-Bromo-2,3-dimethylpyridine

Similarity: 0.85

Amines

Chemical Structure| 1391450-63-7

[ 1391450-63-7 ]

(S)-1-(5-Bromopyridin-2-yl)ethanamine dihydrochloride

Similarity: 0.89

Chemical Structure| 1263094-16-1

[ 1263094-16-1 ]

(S)-1-(5-Bromopyridin-2-yl)ethanamine hydrochloride

Similarity: 0.89

Chemical Structure| 1251953-03-3

[ 1251953-03-3 ]

(5-Bromopyridin-2-yl)methanamine dihydrochloride

Similarity: 0.88

Chemical Structure| 173999-23-0

[ 173999-23-0 ]

(5-Bromopyridin-2-yl)methanamine

Similarity: 0.87

Chemical Structure| 153936-25-5

[ 153936-25-5 ]

(3-Methylpyridin-2-yl)methanamine hydrochloride

Similarity: 0.81

Related Parent Nucleus of
[ 1257535-42-4 ]

Pyridines

Chemical Structure| 1391450-63-7

[ 1391450-63-7 ]

(S)-1-(5-Bromopyridin-2-yl)ethanamine dihydrochloride

Similarity: 0.89

Chemical Structure| 1263094-16-1

[ 1263094-16-1 ]

(S)-1-(5-Bromopyridin-2-yl)ethanamine hydrochloride

Similarity: 0.89

Chemical Structure| 1251953-03-3

[ 1251953-03-3 ]

(5-Bromopyridin-2-yl)methanamine dihydrochloride

Similarity: 0.88

Chemical Structure| 173999-23-0

[ 173999-23-0 ]

(5-Bromopyridin-2-yl)methanamine

Similarity: 0.87

Chemical Structure| 27063-90-7

[ 27063-90-7 ]

5-Bromo-2,3-dimethylpyridine

Similarity: 0.85