N-(3-aminocyclobutyl)methanesulfonamide hydrochloride

• ChemBase ID: 270613
• Molecular Formular: C5H13ClN2O2S
• Molecular Mass: 200.68692
• Monoisotopic Mass: 200.03862635
• SMILES: S(=O)(=O)(NC1CC(C1)N)C.Cl
• Canonical SMILES: NC1CC(C1)NS(=O)(=O)C.Cl
• InChI: InChI=1S/C5H12N2O2S.ClH/c1-10(8,9)7-5-2-4(6)3-5;/h4-5,7H,2-3,6H2,1H3;1H
• InChIKey: DJZXCUJJQUUGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminocyclobutyl)methanesulfonamide hydrochloride
• IUPAC Traditional name: N-(3-aminocyclobutyl)methanesulfonamide hydrochloride
• Synonyms: N-(3-aminocyclobutyl)methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD17480436
• PubChem SID: 164326523
• PubChem CID: 50988600

CALCULATED PROPERTIES

• Acid pKa: 11.772409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.0481377
• LogD (pH = 7.4): -4.310157
• Log P: -2.0406287
• Molar Refractivity: 38.0156 cm^3
• Polarizability: 16.10821 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): -0.326

Product Information

• Purity: 95%