1-(diphenylmethyl)azetidin-3-ol hydrochloride

• ChemBase ID: 78442
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: N1(CC(C1)O)C(c1ccccc1)c1ccccc1.Cl
• Canonical SMILES: OC1CN(C1)C(c1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C16H17NO.ClH/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-10,15-16,18H,11-12H2;1H
• InChIKey: LCHTWRWPHBRTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)azetidin-3-ol hydrochloride
• IUPAC Traditional name: 1-(diphenylmethyl)azetidin-3-ol hydrochloride
• Synonyms: 1-Benzhydryl-3-azetidinol hydrochloride; 1-Benzhydrylazetidin-3-ol hydrochloride; 1-(Diphenylmethyl)-3-hydroxyazetidine hydrochloride 95%; 1-Benzhydrylazetidin-3-ol hydrochloride; 1-二苯甲基-3-羟基氮杂环丁烷盐酸盐

Database IDs

• CAS Number: 90604-02-7
• EC Number: 000-000-0
• MDL Number: MFCD00209447
• PubChem SID: 162043209
• PubChem CID: 2801726

CALCULATED PROPERTIES

• Acid pKa: 14.790377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3773568
• LogD (pH = 7.4): 2.7484078
• Log P: 2.897023
• Molar Refractivity: 72.877 cm^3
• Polarizability: 28.743948 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 95+%