3-aminocyclobutan-1-ol hydrochloride

• ChemBase ID: 63333
• Molecular Formular: C4H10ClNO
• Molecular Mass: 123.5813
• Monoisotopic Mass: 123.04509163
• SMILES: Cl.C1(CC(C1)N)O
• Canonical SMILES: NC1CC(C1)O.Cl
• InChI: InChI=1S/C4H9NO.ClH/c5-3-1-4(6)2-3;/h3-4,6H,1-2,5H2;1H
• InChIKey: XUMSHCRPQCZRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminocyclobutan-1-ol hydrochloride
• IUPAC Traditional name: 3-aminocyclobutan-1-ol hydrochloride
• Synonyms: Cyclobutanol, 3-amino-, hydrochloride; 3-Aminocyclobutanol hydrochloride

Database IDs

• CAS Number: 4640-44-2; 1036260-25-9
• MDL Number: MFCD12547215; MFCD09027510
• PubChem SID: 162029072
• PubChem CID: 53308466

CALCULATED PROPERTIES

• Acid pKa: 15.442173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.257658
• LogD (pH = 7.4): -3.554791
• Log P: -1.2476321
• Molar Refractivity: 23.3133 cm^3
• Polarizability: 9.517664 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale yellow crystal

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%; min 97%