2-(1-aminocyclobutyl)acetic acid hydrochloride

• ChemBase ID: 285686
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C(C(=O)O)C1(N)CCC1.Cl
• Canonical SMILES: OC(=O)CC1(N)CCC1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c7-6(2-1-3-6)4-5(8)9;/h1-4,7H2,(H,8,9);1H
• InChIKey: RVPPNZCVMJNYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminocyclobutyl)acetic acid hydrochloride
• IUPAC Traditional name: (1-aminocyclobutyl)acetic acid hydrochloride
• Synonyms: 2-(1-aminocyclobutyl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD20481896
• PubChem SID: 180671217
• PubChem CID: 72135072

CALCULATED PROPERTIES

• Acid pKa: 4.108179
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3533895
• LogD (pH = 7.4): -2.3395333
• Log P: -2.3396578
• Molar Refractivity: 32.4046 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): -2.24

Product Information

• Purity: 95%