CAS RN: 2061996-77-6
(S)-Methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate hydrochloride
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2061996-77-6
- Purity/Analytical Methods: >99.0%
2061996-77-6 / methyl (5S)-5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
Basic Information
CAS
2061996-77-6
Multi CAS
No
Molecular Formula
C12H16ClNO2
Molecular Weight
241.710000
Exact Mass
241.086956
SMILES
COC(=O)C1=CC2=C(C=C1)[C@H](CCC2)N.Cl
InChI
InChI=1S/C12H15NO2.ClH/c1-15-12(14)9-5-6-10-8(7-9)3-2-4-11(10)13;/h5-7,11H,2-4,13H2,1H3;1H/t11-;/m0./s1
InChIKey
CPQFWZZGZGQXLF-MERQFXBCSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.9
TPSA
52.32
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
XLogP3
2.23
Consensus LogP
2.14
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly 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)
-2.61
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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