propane-1,2,3-tricarboxylic acid

• ChemBase ID: 4130
• Molecular Formular: C6H8O6
• Molecular Mass: 176.12412
• Monoisotopic Mass: 176.03208798
• SMILES: OC(=O)CC(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: KQTIIICEAUMSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: tricarballylic acid; @tricarballylic acid
• Synonyms: carballylic acid; beta-carboxyglutaric acid; 1,2,3-PROPANETRICARBOXYLIC ACID; Tricarballylic Acid; Tricarballylic acid; 3-Carboxypentane-1,5-dioic acid; Propane-1,2,3-tricarboxylic acid; 1,2,3-Propanetricarboxylic acid; Tricarballylic acid; 3-Carboxyglutaric acid; Propane-1,2,3-tricarboxylic acid; 1,2,3-丙三甲酸; 丙三酸; 丙三羧酸

Database IDs

• CAS Number: 99-14-9
• EC Number: 202-733-3
• MDL Number: MFCD00002723
• Beilstein Number: 1783567
• Merck Index: 149622
• PubChem SID: 160967562; 24902038; 24889435; 46507955; 24900269
• PubChem CID: 14925
• Wikipedia Title: Propane-1,2,3-tricarboxylic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5945675
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.583728
• LogD (pH = 7.4): -8.416203
• Log P: -0.73116976
• Molar Refractivity: 34.3779 cm^3
• Polarizability: 13.738529 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.56
• LOG S: -0.67
• Solubility (Water): 3.78e+01 g/l

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear; sl. in water
• Apperance: colourless solid
• Melting Point: 154-161 °C; 156-161; 156-161 °C; 156-161 °C(lit.); 157-162°C; 159 - 162°C
• Hydrophobicity(logP): -0.857

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); ≥99%; ≥99.0% (T); 95%; 98%; 99%
• Grade: puriss.; purum
• Linear Formula: (HO2CCH2)2CHCO2H

DETAILS

MP Biomedicals - 05218310

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156973

Crystalline

DrugBank - DB04562

Drug information: experimental

Sigma Aldrich - T53503

Packaging
25 g in glass bottle

Sigma Aldrich - W508306

Packaging
1 sample in glass bottle