pyridine-2,4-dicarboxylic acid hydrate

• ChemBase ID: 139917
• Molecular Formular: C7H7NO5
• Molecular Mass: 185.13418
• Monoisotopic Mass: 185.03242233
• SMILES: c1cnc(cc1C(=O)O)C(=O)O.O
• Canonical SMILES: OC(=O)c1ccnc(c1)C(=O)O.O
• InChI: InChI=1S/C7H5NO4.H2O/c9-6(10)4-1-2-8-5(3-4)7(11)12;/h1-3H,(H,9,10)(H,11,12);1H2
• InChIKey: PLNFTNOXJDBMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2,4-dicarboxylic acid hydrate
• IUPAC Traditional name: 2,4-pyridinedicarboxylic acid hydrate
• Synonyms: 2,4-Pyridinedicarboxylic acid monohydrate; 2,4-吡啶二羧酸 一水合物

Database IDs

• CAS Number: 207671-42-9
• EC Number: 207-892-2
• MDL Number: MFCD00149413
• Beilstein Number: 131631
• PubChem SID: 162234164; 24898757
• PubChem CID: 16219881

CALCULATED PROPERTIES

• Acid pKa: 3.180665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3716452
• LogD (pH = 7.4): -6.2329383
• Log P: 0.45658952
• Molar Refractivity: 38.0415 cm^3
• Polarizability: 14.275565 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-248 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H5NO4 · H2O

DETAILS

Sigma Aldrich - P63395

Packaging
1, 5 g in glass bottle