CAS RN: 1199782-92-7
6-BROMO-2,3-DIHYDRO-1H-INDEN-1-AMINE HYDROCHLORIDE
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1199782-92-7
- Purity/Analytical Methods: >99.0%
1199782-92-7 / 6-bromo-2,3-dihydro-1H-inden-1-amine;hydrochloride
6-Bromo-2,3-dihydro-1H-inden-1-amine hydrochloride | 6-Bromo-indan-1-ylamine hydrochloride | MFCD08544168
Basic Information
CAS
1199782-92-7
Multi CAS
No
Molecular Formula
C9H11BrClN
Molecular Weight
248.550000
Exact Mass
246.976340
SMILES
C1CC2=C(C1N)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
InChIKey
NWABIAMMAHTFCD-UHFFFAOYSA-N
Synonyms
6-Bromo-2,3-dihydro-1H-inden-1-amine hydrochloride
6-Bromo-indan-1-ylamine hydrochloride
MFCD08544168
6-Bromo-2,3-dihydro-1H-inden-1-amine HCl
6-bromo-2,3-dihydro-1H-inden-1-amine;hydrochloride
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
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