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CAS 1511585-69-5 3-Azetidinemethanamine, 1-(phenylmethyl)-, hydrochloride (1:2) molecular structure lightbox
CAS RN: 1511585-69-5

3-Azetidinemethanamine, 1-(phenylmethyl)-, hydrochloride (1:2)

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Batchno.20260130 100mg Out of stock Inquiry
  • Product code: starshine_CAS1511585-69-5
  • Purity/Analytical Methods: >99.0%
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1511585-69-5 / (1-benzylazetidin-3-yl)methanamine;dihydrochloride

Standard CAS: 1511585-69-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1511585-69-5
Multi CAS
No
Molecular Formula
C11H18Cl2N2
Molecular Weight
249.180000
Exact Mass
248.084704
SMILES
C1C(CN1CC2=CC=CC=C2)CN.Cl.Cl
InChI
InChI=1S/C11H16N2.2ClH/c12-6-11-8-13(9-11)7-10-4-2-1-3-5-10;;/h1-5,11H,6-9,12H2;2*1H
InChIKey
WXSMBTOMTMUVDZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.76
TPSA
29.26

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
1.92
Consensus LogP
1.85
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-2.88

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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