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CAS 1799420-95-3 (S)-6-Bromo-indan-1-ylamine hydrochloride molecular structure lightbox
CAS RN: 1799420-95-3

(S)-6-Bromo-indan-1-ylamine hydrochloride

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4 package records0 with current stock2 grade groups
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Batchno.20250402 100mg / 250mg Out of stock 8-10 business days Inquiry
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  • Product code: starshine_CAS1799420-95-3
  • Purity/Analytical Methods: >99.0%
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1799420-95-3 / (1S)-6-bromo-2,3-dihydro-1H-inden-1-amine;hydrochloride

Standard CAS: 1799420-95-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1799420-95-3
Multi CAS
No
Molecular Formula
C9H11BrClN
Molecular Weight
248.550000
Exact Mass
246.976340
SMILES
C1CC2=C([C@H]1N)C=C(C=C2)Br.Cl
InChI
InChI=1S/C9H10BrN.ClH/c10-7-3-1-6-2-4-9(11)8(6)5-7;/h1,3,5,9H,2,4,11H2;1H/t9-;/m0./s1
InChIKey
NWABIAMMAHTFCD-FVGYRXGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.64
TPSA
26.02

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
2.82
Consensus LogP
2.71
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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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