[(2,6-diethylphenyl)(methoxymethyl)carbamoyl]formic acid

• ChemBase ID: 157126
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: CCc1cccc(c1N(COC)C(=O)C(=O)O)CC
• Canonical SMILES: COCN(c1c(CC)cccc1CC)C(=O)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
• InChIKey: MHCYOELBTPOBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,6-diethylphenyl)(methoxymethyl)carbamoyl]formic acid
• IUPAC Traditional name: [(2,6-diethylphenyl)(methoxymethyl)carbamoyl]formic acid
• Synonyms: N-(2,6-Diethylphenyl)-N-(methoxymethyl)oxalamic acid; [(2,6-Diethylphenyl)(methoxymethyl)amino]oxo-acetic acid; Alachlor OA; N-(2,6-二乙基苯基)-N-(甲氧甲基)草酰胺酸; [(2,6-二乙基苯基)(甲氧甲基)氨基]氧代-乙酸; 甲草胺草酰胺酸

Database IDs

• CAS Number: 171262-17-2
• MDL Number: MFCD08702642
• PubChem SID: 24860947; 162251263
• PubChem CID: 14924483

CALCULATED PROPERTIES

• Acid pKa: 3.1567373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6721709
• LogD (pH = 7.4): -0.44302723
• Log P: 3.013722
• Molar Refractivity: 70.9692 cm^3
• Polarizability: 27.33541 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: suitable for 535 per US EPA
• Empirical Formula (Hill Notation): C14H19NO4

DETAILS

Sigma Aldrich - 34146

Legal Information
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