(1s,3s)-3-aminocyclobutan-1-ol hydrochloride

• ChemBase ID: 63602
• Molecular Formular: C4H10ClNO
• Molecular Mass: 123.5813
• Monoisotopic Mass: 123.04509163
• SMILES: Cl.[C@@H]1(C[C@H](C1)N)O
• Canonical SMILES: N[C@@H]1C[C@@H](C1)O.Cl
• InChI: InChI=1S/C4H9NO.ClH/c5-3-1-4(6)2-3;/h3-4,6H,1-2,5H2;1H/t3-,4+
• InChIKey: XUMSHCRPQCZRGX-HKTIBRIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3s)-3-aminocyclobutan-1-ol hydrochloride
• IUPAC Traditional name: (1s,3s)-3-aminocyclobutan-1-ol hydrochloride
• Synonyms: 3-aminocyclobutan-1-ol hydrochloride; cis-3-Aminocyclobutanol hydrochloride

Database IDs

• CAS Number: 1219019-22-3
• MDL Number: MFCD17214231
• PubChem SID: 162029341
• 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

• Hydrophobicity(logP): -0.566

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95%