1-benzoylazetidin-3-amine

• ChemBase ID: 50416
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(C(=O)c2ccccc2)CC(C1)N
• Canonical SMILES: NC1CN(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C10H12N2O/c11-9-6-12(7-9)10(13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2
• InChIKey: UMVRSUKQZOUCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoylazetidin-3-amine
• IUPAC Traditional name: 1-benzoylazetidin-3-amine
• Synonyms: (3-Amino-1-azetidinyl)(phenyl)methanone

Database IDs

• CAS Number: 887588-62-7
• MDL Number: MFCD07786941
• PubChem SID: 162055179
• PubChem CID: 45123074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4714882
• LogD (pH = 7.4): -1.0142108
• Log P: 0.36249655
• Molar Refractivity: 50.5808 cm^3
• Polarizability: 19.479588 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false