1-aminocyclobutane-1-carboxylic acid hydrochloride

• ChemBase ID: 38167
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: C1CCC1(N)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1(N)CCC1.Cl
• InChI: InChI=1S/C5H9NO2.ClH/c6-5(4(7)8)2-1-3-5;/h1-3,6H2,(H,7,8);1H
• InChIKey: HBTVGNDTGRUBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocyclobutane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-aminocyclobutane-1-carboxylic acid hydrochloride
• Synonyms: 1-Aminocyclobutanecarboxylic acid hydrochloride; 1-Amino-1-cyclobutanecarboxylic acid hydrochloride; 1-aminocyclobutane-1-carboxylic acid hydrochloride

Database IDs

• CAS Number: 22264-16-0; 98071-16-0
• MDL Number: MFCD00661068; MFCD08752285
• PubChem SID: 161001474
• PubChem CID: 11321048

CALCULATED PROPERTIES

• Acid pKa: 2.3586605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2716496
• LogD (pH = 7.4): -2.2740104
• Log P: -2.271544
• Molar Refractivity: 27.8554 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -2.813

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%