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CAS 1391497-31-6 (R)-1-(2-Chloro-6-fluorophenyl)ethanamine hydrochloride molecular structure lightbox
CAS RN: 1391497-31-6

(R)-1-(2-Chloro-6-fluorophenyl)ethanamine hydrochloride

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260518 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1391497-31-6
  • Purity/Analytical Methods: >99.0%
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1391497-31-6 / (1R)-1-(2-chloro-6-fluorophenyl)ethanamine;hydrochloride

Standard CAS: 1391497-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391497-31-6
Multi CAS
No
Molecular Formula
C8H10Cl2FN
Molecular Weight
210.070000
Exact Mass
209.017433
SMILES
C[C@H](C1=C(C=CC=C1Cl)F)N.Cl
InChI
InChI=1S/C8H9ClFN.ClH/c1-5(11)8-6(9)3-2-4-7(8)10;/h2-5H,11H2,1H3;1H/t5-;/m1./s1
InChIKey
PUBRSCIMJQYMNY-NUBCRITNSA-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

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