[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)carbamoyl]formic acid

• ChemBase ID: 157128
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: CCc1cccc(c1N(C(C)COC)C(=O)C(=O)O)C
• Canonical SMILES: COCC(N(c1c(C)cccc1CC)C(=O)C(=O)O)C
• InChI: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
• InChIKey: LNOOSYCKMKZOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)carbamoyl]formic acid
• IUPAC Traditional name: [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)carbamoyl]formic acid
• Synonyms: N-(2-Ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)oxalamic acid; [(2-Ethyl-6-methylphenyl)(2-methoxy-1-methylethyl)amino]oxo-acetic acid; Metolachlor OA; N-(2-乙基-6-甲苯基)-N-(2-甲氧基-1-甲基乙基)草氨酸; [(2-乙基-6-甲苯基)(2-甲氧基-1-甲基乙基)氨基]氧代-乙酸; 异丙甲草胺 草酸盐

Database IDs

• CAS Number: 152019-73-3
• MDL Number: MFCD08702643
• PubChem SID: 24860949; 162251265
• PubChem CID: 15842092

CALCULATED PROPERTIES

• Acid pKa: 3.2703645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6102529
• LogD (pH = 7.4): -0.5675021
• Log P: 2.8756273
• Molar Refractivity: 75.9775 cm^3
• Polarizability: 29.171028 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
• Empirical Formula (Hill Notation): C15H21NO4

DETAILS

Sigma Aldrich - 34148

Legal Information
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