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CAS 1211567-54-2 3-phenyloxetan-3-aMine molecular structure lightbox
CAS RN: 1211567-54-2

3-phenyloxetan-3-aMine

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Batchno.20250905 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1211567-54-2
  • Purity/Analytical Methods: >99.0%
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1211567-54-2 / 3-phenyloxetan-3-amine

3-PHENYLOXETAN-3-AMINE | RefChem:504957 | 844-611-8

Standard CAS: 1211567-54-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1211567-54-2
Multi CAS
Yes
Molecular Formula
C9H11NO
Molecular Weight
149.190000
Exact Mass
149.084064
SMILES
C1C(CO1)(C2=CC=CC=C2)N
InChI
InChI=1S/C9H11NO/c10-9(6-11-7-9)8-4-2-1-3-5-8/h1-5H,6-7,10H2
InChIKey
XISUWHJCLGQGMS-UHFFFAOYSA-N
Synonyms
3-PHENYLOXETAN-3-AMINE RefChem:504957 844-611-8 3-PHENYL-OXETAN-3-YLAMINE MFCD18251060

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.13
TPSA
35.25

LogP / Solubility

WLOGP
0.87
MLOGP
0.76
XLogP3
0.3
Consensus LogP
0.64
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
Class (SILICOS-IT)
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)
-3.01

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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