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CAS 117391-48-7 2-AMINO-3-METHYLQUINOLINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 117391-48-7

2-AMINO-3-METHYLQUINOLINE HYDROCHLORIDE

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  • Product code: starshine_CAS117391-48-7
  • Purity/Analytical Methods: >99.0%
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117391-48-7 / 3-amino-3-(2-bromophenyl)propanoic acid

3-amino-3-(2-bromophenyl)propanoic acid | DTXSID90345316 | RefChem:1067303

Standard CAS: 117391-48-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117391-48-7
Multi CAS
Yes
Molecular Formula
C9H10BrNO2
Molecular Weight
244.080000
Exact Mass
242.989490
SMILES
C1=CC=C(C(=C1)C(CC(=O)O)N)Br
InChI
InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKey
OETRFEPZCAGEMK-UHFFFAOYSA-N
Synonyms
3-amino-3-(2-bromophenyl)propanoic acid DTXSID90345316 RefChem:1067303 DTXCID50296390 MFCD01871297

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.32
TPSA
63.32

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
-1.3
Consensus LogP
0.77
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-2.84

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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