2-{[(3-methoxyphenyl)methyl]amino}acetic acid

• ChemBase ID: 59432
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(O)CNCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNCC(=O)O
• InChI: InChI=1S/C10H13NO3/c1-14-9-4-2-3-8(5-9)6-11-7-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
• InChIKey: OGPDDYUQRFSYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methoxyphenyl)methyl]amino}acetic acid
• IUPAC Traditional name: {[(3-methoxyphenyl)methyl]amino}acetic acid
• Synonyms: N-(3-Methoxybenzyl)glycine

Database IDs

• CAS Number: 756754-04-8
• MDL Number: MFCD08060563
• PubChem SID: 162064195
• PubChem CID: 13236084

CALCULATED PROPERTIES

• Acid pKa: 1.6823062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6192601
• LogD (pH = 7.4): -1.6217649
• Log P: -1.6192933
• Molar Refractivity: 51.8538 cm^3
• Polarizability: 20.41513 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false