2,5-dipropyl pyridine-2,5-dicarboxylate

• ChemBase ID: 158120
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: CCCOC(=O)c1ccc(nc1)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1ccc(cn1)C(=O)OCCC
• InChI: InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3
• InChIKey: IITCWRFYJWUUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dipropyl pyridine-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-dipropyl pyridine-2,5-dicarboxylate
• Synonyms: Dipropyl pyridine-2,5-dicarboxylate; Dipropylisocinchomeronate; MGK 326; 2,5-吡啶二甲酸二丙酯; 吡啶二甲酸二丙酯; 丙蝇驱

Database IDs

• CAS Number: 136-45-8
• EC Number: 205-245-9
• MDL Number: MFCD00055315
• Beilstein Number: 229600
• PubChem SID: 24862247; 162252256
• PubChem CID: 8693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7070358
• LogD (pH = 7.4): 2.7070384
• Log P: 2.7070384
• Molar Refractivity: 66.1249 cm^3
• Polarizability: 25.68149 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 199.4 °F; 93 °C

Safety Information

• RTECS: US8000000
• German water hazard class: 2
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H17NO4

DETAILS

Sigma Aldrich - 36169

Legal Information
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