(1R,2S)-cyclopentane-1,2-dicarboxylic acid

• ChemBase ID: 143102
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: C1C[C@H]([C@H](C1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5+
• InChIKey: ASJCSAKCMTWGAH-SYDPRGILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-cyclopentane-1,2-dicarboxylic acid
• IUPAC Traditional name: (1R,2S)-cyclopentane-1,2-dicarboxylic acid
• Synonyms: (±)-cis-Cyclopentane-1,2-dicarboxylic acid

Database IDs

• CAS Number: 1461-96-7
• MDL Number: MFCD01311172
• Beilstein Number: 2049007
• PubChem SID: 162237324
• PubChem CID: 727374

CALCULATED PROPERTIES

• Acid pKa: 3.768248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2246659
• LogD (pH = 7.4): -4.174739
• Log P: 0.66833234
• Molar Refractivity: 35.4848 cm^3
• Polarizability: 14.084343 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C7H10O4

DETAILS

Sigma Aldrich - 728098

Packaging
1 g in glass bottle