methyl 2-{[(5-chloro-2-hydroxyphenyl)methyl]amino}acetate

• ChemBase ID: 272440
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1(c(ccc(c1)Cl)O)CNCC(=O)OC
• Canonical SMILES: COC(=O)CNCc1cc(Cl)ccc1O
• InChI: InChI=1S/C10H12ClNO3/c1-15-10(14)6-12-5-7-4-8(11)2-3-9(7)13/h2-4,12-13H,5-6H2,1H3
• InChIKey: KXCYZXQCZALVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(5-chloro-2-hydroxyphenyl)methyl]amino}acetate
• IUPAC Traditional name: methyl 2-{[(5-chloro-2-hydroxyphenyl)methyl]amino}acetate
• Synonyms: methyl 2-{[(5-chloro-2-hydroxyphenyl)methyl]amino}acetate

Database IDs

• MDL Number: MFCD11140602
• PubChem SID: 164328350
• PubChem CID: 28431978

CALCULATED PROPERTIES

• Acid pKa: 8.17822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68686813
• LogD (pH = 7.4): 1.3574225
• Log P: 1.4559513
• Molar Refractivity: 56.9454 cm^3
• Polarizability: 22.496164 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%