CAS RN: 1232149-37-9
7-bromoquinoline-3,4-diamine
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.20260216 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1232149-37-9
- Purity/Analytical Methods: >99.0%
1232149-37-9 / 7-bromoquinoline-3,4-diamine
Basic Information
CAS
1232149-37-9
Multi CAS
No
Molecular Formula
C9H8BrN3
Molecular Weight
238.080000
Exact Mass
236.990160
SMILES
C1=CC2=C(C(=CN=C2C=C1Br)N)N
InChI
InChI=1S/C9H8BrN3/c10-5-1-2-6-8(3-5)13-4-7(11)9(6)12/h1-4H,11H2,(H2,12,13)
InChIKey
SYMORBBHPXGJHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.27
TPSA
64.93
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
1.5
Consensus LogP
1.86
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning 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+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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