CAS RN: 2241594-26-1
(1R)-6-BROMO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-AMINE HYDROCHLORIDE
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2241594-26-1
- Purity/Analytical Methods: >99.0%
2241594-26-1 / (1R)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
Basic Information
CAS
2241594-26-1
Multi CAS
No
Molecular Formula
C10H13BrClN
Molecular Weight
262.570000
Exact Mass
260.991990
SMILES
C1C[C@H](C2=C(C1)C=C(C=C2)Br)N.Cl
InChI
InChI=1S/C10H12BrN.ClH/c11-8-4-5-9-7(6-8)2-1-3-10(9)12;/h4-6,10H,1-3,12H2;1H/t10-;/m1./s1
InChIKey
FPTQDDKJLYZDHS-HNCPQSOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.26
TPSA
26.02
LogP / Solubility
WLOGP
3.21
MLOGP
2.83
XLogP3
3.21
Consensus LogP
3.08
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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