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CAS 1306604-78-3 2-(2-chloro-4-fluorophenyl)propan-2-amine hydrochloride molecular structure lightbox
CAS RN: 1306604-78-3

2-(2-chloro-4-fluorophenyl)propan-2-amine hydrochloride

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250104 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1306604-78-3
  • Purity/Analytical Methods: >99.0%
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1306604-78-3 / 2-(2-chloro-4-fluorophenyl)propan-2-amine;hydrochloride

Standard CAS: 1306604-78-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1306604-78-3
Multi CAS
No
Molecular Formula
C9H12Cl2FN
Molecular Weight
224.100000
Exact Mass
223.033083
SMILES
CC(C)(C1=C(C=C(C=C1)F)Cl)N.Cl
InChI
InChI=1S/C9H11ClFN.ClH/c1-9(2,12)7-4-3-6(11)5-8(7)10;/h3-5H,12H2,1-2H3;1H
InChIKey
CQNBHJGHRQJJJX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.87
TPSA
26.02

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
XLogP3
3.09
Consensus LogP
2.97
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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