CAS RN: 115104-25-1
2-(BROMOMETHYL)-7-CHLOROQUINOLINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251212 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS115104-25-1
- Purity/Analytical Methods: >99.0%
115104-25-1 / 2-(bromomethyl)-7-chloroquinoline
2-(BROMOMETHYL)-7-CHLOROQUINOLINE | MFCD08544559 | Quinoline, 2-(bromomethyl)-7-chloro-
Basic Information
CAS
115104-25-1
Multi CAS
Yes
Molecular Formula
C10H7BrClN
Molecular Weight
256.520000
Exact Mass
254.945040
SMILES
C1=CC(=CC2=C1C=CC(=N2)CBr)Cl
InChI
InChI=1S/C10H7BrClN/c11-6-9-4-2-7-1-3-8(12)5-10(7)13-9/h1-5H,6H2
InChIKey
WJOPLBNTJYROCF-UHFFFAOYSA-N
Synonyms
2-(BROMOMETHYL)-7-CHLOROQUINOLINE
MFCD08544559
Quinoline, 2-(bromomethyl)-7-chloro-
Quinoline,2-(bromomethyl)-7-chloro-
2-(bromomethyl)-7-chloro-quinoline
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
59.38
TPSA
12.89
LogP / Solubility
WLOGP
3.78
MLOGP
3.34
XLogP3
3.4
Consensus LogP
3.51
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
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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