N-(3-aminocyclobutyl)cyclobutanecarboxamide hydrochloride

• ChemBase ID: 273191
• Molecular Formular: C9H17ClN2O
• Molecular Mass: 204.69708
• Monoisotopic Mass: 204.10294085
• SMILES: C(=O)(NC1CC(C1)N)C1CCC1.Cl
• Canonical SMILES: NC1CC(C1)NC(=O)C1CCC1.Cl
• InChI: InChI=1S/C9H16N2O.ClH/c10-7-4-8(5-7)11-9(12)6-2-1-3-6;/h6-8H,1-5,10H2,(H,11,12);1H
• InChIKey: CVHZNTLBWCZMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483285
• PubChem SID: 164329101
• PubChem CID: 54592778

CALCULATED PROPERTIES

• Acid pKa: 15.943704
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.319148
• LogD (pH = 7.4): -2.5855908
• Log P: -0.3113025
• Molar Refractivity: 46.4148 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.461

Product Information

• Purity: 95%