CAS RN: 2097073-09-9
(S)-1-Amino-indan-4-ol hydrochloride
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2097073-09-9
- Purity/Analytical Methods: >99.0%
2097073-09-9 / (1S)-1-amino-2,3-dihydro-1H-inden-4-ol;hydrochloride
Basic Information
CAS
2097073-09-9
Multi CAS
No
Molecular Formula
C9H12ClNO
Molecular Weight
185.650000
Exact Mass
185.060742
SMILES
C1CC2=C([C@H]1N)C=CC=C2O.Cl
InChI
InChI=1S/C9H11NO.ClH/c10-8-5-4-7-6(8)2-1-3-9(7)11;/h1-3,8,11H,4-5,10H2;1H/t8-;/m0./s1
InChIKey
KTLOQNUHOBFPFP-QRPNPIFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.6
TPSA
46.25
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
1.76
Consensus LogP
1.69
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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