(1s,3s)-3-hydroxycyclobutane-1-carboxylic acid

• ChemBase ID: 288514
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: O=C([C@H]1C[C@@H](O)C1)O
• Canonical SMILES: O[C@@H]1C[C@@H](C1)C(=O)O
• InChI: InChI=1S/C5H8O3/c6-4-1-3(2-4)5(7)8/h3-4,6H,1-2H2,(H,7,8)/t3-,4+
• InChIKey: ZSHGVMYLGGANKU-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3s)-3-hydroxycyclobutane-1-carboxylic acid
• IUPAC Traditional name: (1s,3s)-3-hydroxycyclobutane-1-carboxylic acid
• Synonyms: cis-3-Hydroxycyclobutanecarboxylic acid

Database IDs

• CAS Number: 552849-33-9
• MDL Number: MFCD12964956
• PubChem SID: 180674045
• PubChem CID: 22640986

CALCULATED PROPERTIES

• Acid pKa: 4.231193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6749088
• LogD (pH = 7.4): -3.3976908
• Log P: -0.38569936
• Molar Refractivity: 26.3134 cm^3
• Polarizability: 10.458311 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%