Home Cart 0 Sign in  

[ CAS No. 2172274-44-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2172274-44-9
Chemical Structure| 2172274-44-9
Structure of 2172274-44-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2172274-44-9 ]

Related Doc. of [ 2172274-44-9 ]

Alternatived Products of [ 2172274-44-9 ]

Product Details of [ 2172274-44-9 ]

CAS No. :2172274-44-9 MDL No. :MFCD09750925
Formula : C8H11BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :JEZBIRPQFCGDRY-RGMNGODLSA-N
M.W : 236.54 Pubchem ID :69065172
Synonyms :

Calculated chemistry of [ 2172274-44-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.59
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.0589 mg/ml ; 0.000249 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.112 mg/ml ; 0.000473 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.11 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 2172274-44-9 ]

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
[ 2172274-44-9 ]

Aryls

Chemical Structure| 176707-77-0

[ 176707-77-0 ]

(R)-1-(3-Bromophenyl)ethanamine

Similarity: 0.98

Chemical Structure| 1391577-97-1

[ 1391577-97-1 ]

(S)-1-(4-Bromophenyl)propan-1-amine hydrochloride

Similarity: 0.95

Chemical Structure| 45791-36-4

[ 45791-36-4 ]

(R)-1-(4-Bromophenyl)ethylamine

Similarity: 0.95

Chemical Structure| 27298-97-1

[ 27298-97-1 ]

(S)-1-(4-Bromophenyl)ethanamine

Similarity: 0.95

Chemical Structure| 24358-62-1

[ 24358-62-1 ]

1-(4-Bromophenyl)ethylamine

Similarity: 0.95

Bromides

Chemical Structure| 176707-77-0

[ 176707-77-0 ]

(R)-1-(3-Bromophenyl)ethanamine

Similarity: 0.98

Chemical Structure| 1391577-97-1

[ 1391577-97-1 ]

(S)-1-(4-Bromophenyl)propan-1-amine hydrochloride

Similarity: 0.95

Chemical Structure| 45791-36-4

[ 45791-36-4 ]

(R)-1-(4-Bromophenyl)ethylamine

Similarity: 0.95

Chemical Structure| 27298-97-1

[ 27298-97-1 ]

(S)-1-(4-Bromophenyl)ethanamine

Similarity: 0.95

Chemical Structure| 24358-62-1

[ 24358-62-1 ]

1-(4-Bromophenyl)ethylamine

Similarity: 0.95

Amines

Chemical Structure| 176707-77-0

[ 176707-77-0 ]

(R)-1-(3-Bromophenyl)ethanamine

Similarity: 0.98

Chemical Structure| 1391577-97-1

[ 1391577-97-1 ]

(S)-1-(4-Bromophenyl)propan-1-amine hydrochloride

Similarity: 0.95

Chemical Structure| 45791-36-4

[ 45791-36-4 ]

(R)-1-(4-Bromophenyl)ethylamine

Similarity: 0.95

Chemical Structure| 27298-97-1

[ 27298-97-1 ]

(S)-1-(4-Bromophenyl)ethanamine

Similarity: 0.95

Chemical Structure| 24358-62-1

[ 24358-62-1 ]

1-(4-Bromophenyl)ethylamine

Similarity: 0.95