(1R,2R,3S,4S)-cyclopentane-1,2,3,4-tetracarboxylic acid

• ChemBase ID: 109399
• Molecular Formular: C9H10O8
• Molecular Mass: 246.1709
• Monoisotopic Mass: 246.03756728
• SMILES: OC(=O)[C@H]1C[C@H]([C@H]([C@H]1C(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]([C@@H]([C@@H]1C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C9H10O8/c10-6(11)2-1-3(7(12)13)5(9(16)17)4(2)8(14)15/h2-5H,1H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t2-,3+,4-,5+
• InChIKey: WOSVXXBNNCUXMT-VERZDPOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4S)-cyclopentane-1,2,3,4-tetracarboxylic acid
• IUPAC Traditional name: (1R,2R,3S,4S)-cyclopentane-1,2,3,4-tetracarboxylic acid
• Synonyms: (1R,2R,3S,4S)-cyclopentane-1,2,3,4-tetracarboxylic acid; CYCLOPENTANE-1,2,3,4-TETRACARBOXYLIC ACID; cis,cis,cis-1,2,3,4-Cyclopentanetetracarboxylic acid; cis,cis,cis,cis-1,2,3,4-Cyclopentanetetracarboxylic acid; 顺,顺,顺-1,2,3,4-环戊烷四羧酸; 顺式-1,2,3,4-环戊烷四羧酸

Database IDs

• CAS Number: 3786-91-2
• EC Number: 223-256-7
• MDL Number: MFCD00001377
• PubChem SID: 162095238; 24892350
• PubChem CID: 252253

CALCULATED PROPERTIES

• Acid pKa: 3.2047057
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.7854314
• LogD (pH = 7.4): -11.048257
• Log P: -0.8861786
• Molar Refractivity: 47.9646 cm^3
• Polarizability: 19.198307 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-195°C dec.

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 23/24/25-34; 36/37/38
• Safety Statements: 26-27-36/37/39-45; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 90%; 98%
• Grade: technical grade
• Linear Formula: C5H6(CO2H)4

DETAILS

MP Biomedicals - 05210876

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C112100

Packaging
25, 100 g in glass bottle