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CAS 1190322-58-7 “1-(8-bromoquinolin-4-yl)-N-methylmethanamine” molecular structure lightbox
CAS RN: 1190322-58-7

“1-(8-bromoquinolin-4-yl)-N-methylmethanamine”

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Batchno.20260425 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1190322-58-7
  • Purity/Analytical Methods: >99.0%
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1190322-58-7 / 1-(8-bromoquinolin-4-yl)-N-methylmethanamine

[(8-bromoquinolin-4-yl)methyl](methyl)amine | ((8-Bromoquinolin-4-yl)methyl)(methyl)amine | RefChem:390335

Standard CAS: 1190322-58-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1190322-58-7
Multi CAS
Yes
Molecular Formula
C11H11BrN2
Molecular Weight
251.120000
Exact Mass
250.010560
SMILES
CNCC1=C2C=CC=C(C2=NC=C1)Br
InChI
InChI=1S/C11H11BrN2/c1-13-7-8-5-6-14-11-9(8)3-2-4-10(11)12/h2-6,13H,7H2,1H3
InChIKey
RRNDUQFEKZZHHV-UHFFFAOYSA-N
Synonyms
[(8-bromoquinolin-4-yl)methyl](methyl)amine ((8-Bromoquinolin-4-yl)methyl)(methyl)amine RefChem:390335 968-735-8 1-(8-bromoquinolin-4-yl)-N-methylmethanamine

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.21
TPSA
24.92

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.5
Consensus LogP
2.54
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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