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CAS 1217464-96-4 (1R)-1-(5-CHLORO-2-FLUOROPHENYL)ETHYLAMINE-HCl molecular structure lightbox
CAS RN: 1217464-96-4

(1R)-1-(5-CHLORO-2-FLUOROPHENYL)ETHYLAMINE-HCl

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Batchno.20250313 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1217464-96-4
  • Purity/Analytical Methods: >99.0%
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1217464-96-4 / (1R)-1-(5-chloro-2-fluorophenyl)ethanamine;hydrochloride

Standard CAS: 1217464-96-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1217464-96-4
Multi CAS
No
Molecular Formula
C8H10Cl2FN
Molecular Weight
210.070000
Exact Mass
209.017433
SMILES
C[C@H](C1=C(C=CC(=C1)Cl)F)N.Cl
InChI
InChI=1S/C8H9ClFN/c1-5(11)7-4-6(9)2-3-8(7)10/h2-5H,11H2,1H3/t5-/m1/s1
InChIKey
ZZXFFISCWUZQPY-RXMQYKEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.26
TPSA
26.02

LogP / Solubility

WLOGP
2.92
MLOGP
2.57
XLogP3
2.92
Consensus LogP
2.8
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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