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

• ChemBase ID: 131378
• 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-/m1/s1
• InChIKey: ASJCSAKCMTWGAH-RFZPGFLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-cyclopentane-1,2-dicarboxylic acid
• IUPAC Traditional name: (1R,2R)-cyclopentane-1,2-dicarboxylic acid
• Synonyms: trans-DL-1,2-Cyclopentanedicarboxylic acid; trans-Cyclopentane-1,2-dicarboxylic acid; 反-DL-1,2-环戊烷二甲酸

Database IDs

• CAS Number: 1461-97-8
• EC Number: 215-962-9
• MDL Number: MFCD00001376
• PubChem SID: 162225656; 24854253
• PubChem CID: 727375

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: 163-165 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: C5H8(CO2H)2

DETAILS

Sigma Aldrich - 237566

Packaging
1 g in glass bottle
250 mg in glass bottle