3-aminocyclobutan-1-one hydrochloride

• ChemBase ID: 63166
• Molecular Formular: C4H8ClNO
• Molecular Mass: 121.56542
• Monoisotopic Mass: 121.02944156
• SMILES: Cl.C1(=O)CC(C1)N
• Canonical SMILES: NC1CC(=O)C1.Cl
• InChI: InChI=1S/C4H7NO.ClH/c5-3-1-4(6)2-3;/h3H,1-2,5H2;1H
• InChIKey: NEQHFBUOBOTJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminocyclobutan-1-one hydrochloride
• IUPAC Traditional name: 3-aminocyclobutan-1-one hydrochloride
• Synonyms: 3-Aminocyclobutanone hydrochloride

Database IDs

• CAS Number: 1035374-20-9
• MDL Number: MFCD12923220
• PubChem SID: 162028905
• PubChem CID: 46942194

CALCULATED PROPERTIES

• Acid pKa: 17.291306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5701585
• LogD (pH = 7.4): -2.62724
• Log P: -0.58272845
• Molar Refractivity: 22.0644 cm^3
• Polarizability: 8.974372 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%