(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid

• ChemBase ID: 797745
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: [C@H]1(C[C@H](CC1)O)C(=O)O
• Canonical SMILES: O[C@H]1CC[C@@H](C1)C(=O)O
• InChI: InChI=1S/C6H10O3/c7-5-2-1-4(3-5)6(8)9/h4-5,7H,1-3H2,(H,8,9)/t4-,5-/m0/s1
• InChIKey: XWWQLKYMTLWXKN-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S)-3-hydroxycyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1S,3S)-3-hydroxycyclopentane-1-carboxylic acid
• Synonyms: (1S,3S)-3-Hydroxy-cyclopentanecarboxylic acid

Database IDs

• CAS Number: 107983-78-8

CALCULATED PROPERTIES

• Acid pKa: 4.385562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0860511
• LogD (pH = 7.4): -2.8402212
• Log P: 0.05886931
• Molar Refractivity: 30.9144 cm^3
• Polarizability: 12.270841 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%