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CAS 1391435-53-2 (1S)-1-(2-CHLORO-6-FLUOROPHENYL)PROPAN-1-AMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1391435-53-2

(1S)-1-(2-CHLORO-6-FLUOROPHENYL)PROPAN-1-AMINE HYDROCHLORIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250906 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1391435-53-2
  • Purity/Analytical Methods: >99.0%
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1391435-53-2 / (1S)-1-(2-chloro-6-fluorophenyl)propan-1-amine;hydrochloride

Standard CAS: 1391435-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391435-53-2
Multi CAS
No
Molecular Formula
C9H12Cl2FN
Molecular Weight
224.100000
Exact Mass
223.033083
SMILES
CC[C@@H](C1=C(C=CC=C1Cl)F)N.Cl
InChI
InChI=1S/C9H11ClFN.ClH/c1-2-8(12)9-6(10)4-3-5-7(9)11;/h3-5,8H,2,12H2,1H3;1H/t8-;/m0./s1
InChIKey
OKUQLPSNXGYWEY-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.88
TPSA
26.02

LogP / Solubility

WLOGP
3.31
MLOGP
2.92
XLogP3
3.31
Consensus LogP
3.18
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74

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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