3-phenyloxetan-3-amine hydrochloride

• ChemBase ID: 90629
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: O1CC(c2ccccc2)(C1)N.Cl
• Canonical SMILES: NC1(COC1)c1ccccc1.Cl
• InChI: InChI=1S/C9H11NO.ClH/c10-9(6-11-7-9)8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H
• InChIKey: RWUQQOGOMYRSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyloxetan-3-amine hydrochloride
• IUPAC Traditional name: 3-phenyloxetan-3-amine hydrochloride
• Synonyms: 3-Phenyloxetan-3-amine hydrochloride; (3-Aminooxetan-3-yl)benzene hydrochloride; 3-Amino-3-phenyloxetane hydrochloride; 3-Phenyloxetan-3-aMine hydrochloride

Database IDs

• CAS Number: 1211284-11-5
• PubChem SID: 162077418
• PubChem CID: 53256980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7527711
• LogD (pH = 7.4): -0.107057154
• Log P: 0.8640496
• Molar Refractivity: 43.1657 cm^3
• Polarizability: 17.34535 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%