2-{[(N',N'-dimethylhydrazinecarbonyl)methyl](4-methoxyphenyl)amino}acetic acid

• ChemBase ID: 36300
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: C(=O)(CN(CC(=O)O)c1ccc(cc1)OC)NN(C)C
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)NN(C)C)CC(=O)O
• InChI: InChI=1S/C13H19N3O4/c1-15(2)14-12(17)8-16(9-13(18)19)10-4-6-11(20-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,14,17)(H,18,19)
• InChIKey: QEFMXUYVHJIRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(N',N'-dimethylhydrazinecarbonyl)methyl](4-methoxyphenyl)amino}acetic acid
• IUPAC Traditional name: {[(N',N'-dimethylhydrazinecarbonyl)methyl](4-methoxyphenyl)amino}acetic acid
• Synonyms: [[2-(2,2-Dimethylhydrazino)-2-oxoethyl]-(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027589
• PubChem SID: 160999607
• PubChem CID: 25219974

CALCULATED PROPERTIES

• Acid pKa: 4.1447926
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4331483
• LogD (pH = 7.4): -3.1309538
• Log P: -0.05806313
• Molar Refractivity: 74.0346 cm^3
• Polarizability: 28.24146 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false