(2S)-2-[(2-ethyl-6-methylphenyl)amino]propanoic acid

• ChemBase ID: 157416
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: CCc1cccc(c1N[C@@H](C)C(=O)O)C
• Canonical SMILES: CCc1cccc(c1N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C12H17NO2/c1-4-10-7-5-6-8(2)11(10)13-9(3)12(14)15/h5-7,9,13H,4H2,1-3H3,(H,14,15)/t9-/m0/s1
• InChIKey: ACQCQKSFTBFYDO-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2-ethyl-6-methylphenyl)amino]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2-ethyl-6-methylphenyl)amino]propanoic acid
• Synonyms: (S)-2-(2-Ethyl-6-methylphenylamino)propionic acid; N-(2-Ethyl-6-methylphenyl)-L-alanine; S-Metolachlor Metabolite CGA 50267; (S)-2-(2-乙基-6-甲苯基氨基)丙酸; N-(2-乙基-6-甲苯基)-L-丙氨酸; S-异丙甲草胺代谢物 CGA 50267

Database IDs

• MDL Number: MFCD16652551
• Beilstein Number: 6481181
• PubChem SID: 162251553
• PubChem CID: 12785745

CALCULATED PROPERTIES

• Acid pKa: 3.0736566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9992806
• LogD (pH = 7.4): 0.3811286
• Log P: 2.4511533
• Molar Refractivity: 61.5137 cm^3
• Polarizability: 22.871473 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H17NO2

DETAILS

Sigma Aldrich - 32648

Legal Information
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