2-[2-hydroxy-N-(2-methoxyethyl)acetamido]-3-methylbenzoic acid

• ChemBase ID: 157246
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: Cc1cccc(c1N(CCOC)C(=O)CO)C(=O)O
• Canonical SMILES: COCCN(c1c(C)cccc1C(=O)O)C(=O)CO
• InChI: InChI=1S/C13H17NO5/c1-9-4-3-5-10(13(17)18)12(9)14(6-7-19-2)11(16)8-15/h3-5,15H,6-8H2,1-2H3,(H,17,18)
• InChIKey: UJKHCLQXFACPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-hydroxy-N-(2-methoxyethyl)acetamido]-3-methylbenzoic acid
• IUPAC Traditional name: 2-[2-hydroxy-N-(2-methoxyethyl)acetamido]-3-methylbenzoic acid
• Synonyms: 2-[(2-Hydroxyacetyl)(2-methoxyethyl)amino]-3-methylbenzoic acid; Dimethachlor Metabolite SYN 530561; 2-[(2-羟基乙酰基)(2-甲氧基乙基)氨基]-3-甲基苯甲酸; 二甲草胺代谢物 SYN 530561

Database IDs

• CAS Number: 1138220-18-4
• MDL Number: MFCD16652525
• PubChem SID: 162251383
• PubChem CID: 71312438

CALCULATED PROPERTIES

• Acid pKa: 3.5194867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5911297
• LogD (pH = 7.4): -2.9876711
• Log P: 0.381803
• Molar Refractivity: 69.08 cm^3
• Polarizability: 26.218533 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H17NO5

DETAILS

Sigma Aldrich - 32635

Legal Information
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