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CAS 1391439-03-4 Azetidine, 2-(4-fluorophenyl)-, hydrochloride (1:1), (2S)- molecular structure lightbox
CAS RN: 1391439-03-4

Azetidine, 2-(4-fluorophenyl)-, hydrochloride (1:1), (2S)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260127 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1391439-03-4
  • Purity/Analytical Methods: >99.0%
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1391439-03-4 / (2S)-2-(4-fluorophenyl)azetidine;hydrochloride

Standard CAS: 1391439-03-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391439-03-4
Multi CAS
No
Molecular Formula
C9H11ClFN
Molecular Weight
187.640000
Exact Mass
187.056405
SMILES
C1CN[C@@H]1C2=CC=C(C=C2)F.Cl
InChI
InChI=1S/C9H10FN.ClH/c10-8-3-1-7(2-4-8)9-5-6-11-9;/h1-4,9,11H,5-6H2;1H/t9-;/m0./s1
InChIKey
ZSYLILXYSPZTFI-FVGYRXGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.01
TPSA
12.03

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.28
Consensus LogP
2.19
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.24

Drug-likeness / Medicinal Chemistry

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

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