CAS RN: 1995037-57-4
8-bromo-1,2,3,5,6,7-hexahydro-s-Indacen-4-amine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250624 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1995037-57-4
- Purity/Analytical Methods: >99.0%
1995037-57-4 / 8-bromo-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
Basic Information
CAS
1995037-57-4
Multi CAS
No
Molecular Formula
C12H14BrN
Molecular Weight
252.150000
Exact Mass
251.030960
SMILES
C1CC2=C(C1)C(=C3CCCC3=C2N)Br
InChI
InChI=1S/C12H14BrN/c13-11-7-3-1-5-9(7)12(14)10-6-2-4-8(10)11/h1-6,14H2
InChIKey
AXRMGIYGEAGXID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
62.6
TPSA
26.02
LogP / Solubility
WLOGP
3.01
MLOGP
2.65
XLogP3
3.6
Consensus LogP
3.09
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
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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