1-(diphenylmethyl)azetidin-3-amine; methanesulfonic acid

• ChemBase ID: 70329
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: N1(CC(C1)N)C(c1ccccc1)c1ccccc1.OS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)O.NC1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H18N2.CH4O3S/c17-15-11-18(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-5(2,3)4/h1-10,15-16H,11-12,17H2;1H3,(H,2,3,4)
• InChIKey: JICKOKVDHRVNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)azetidin-3-amine; methanesulfonic acid
• IUPAC Traditional name: 1-(diphenylmethyl)azetidin-3-amine; methanesulfonic acid
• Synonyms: 3-Amino-1-benzhydryl-azetidine mesylate

Database IDs

• CAS Number: 1373253-26-9
• MDL Number: MFCD20489148
• PubChem SID: 162103491
• PubChem CID: 56965751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1562914
• LogD (pH = 7.4): 1.1809363
• Log P: 2.790141
• Molar Refractivity: 74.5345 cm^3
• Polarizability: 29.697594 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%