CAS RN: 2135344-97-5
(S)-4,7-Difluoro-2,3-dihydro-1H-inden-1-amine hydrochloride
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2135344-97-5
- Purity/Analytical Methods: >99.0%
2135344-97-5 / (1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-amine;hydrochloride
Basic Information
CAS
2135344-97-5
Multi CAS
No
Molecular Formula
C9H10ClF2N
Molecular Weight
205.630000
Exact Mass
205.046983
SMILES
C1CC2=C(C=CC(=C2[C@H]1N)F)F.Cl
InChI
InChI=1S/C9H9F2N.ClH/c10-6-2-3-7(11)9-5(6)1-4-8(9)12;/h2-3,8H,1,4,12H2;1H/t8-;/m0./s1
InChIKey
LDDUEFIEZUPIDT-QRPNPIFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.86
TPSA
26.02
LogP / Solubility
WLOGP
2.33
MLOGP
2.05
XLogP3
2.33
Consensus LogP
2.24
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.32
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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