2-[(4-methoxypyrimidin-2-yl)amino]acetic acid

• ChemBase ID: 256078
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: n1c(nccc1OC)NCC(=O)O
• Canonical SMILES: COc1ccnc(n1)NCC(=O)O
• InChI: InChI=1S/C7H9N3O3/c1-13-5-2-3-8-7(10-5)9-4-6(11)12/h2-3H,4H2,1H3,(H,11,12)(H,8,9,10)
• InChIKey: FWMJNSLLAKWMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxypyrimidin-2-yl)amino]acetic acid
• IUPAC Traditional name: [(4-methoxypyrimidin-2-yl)amino]acetic acid
• Synonyms: [(4-methoxypyrimidin-2-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD08445020
• PubChem SID: 164311988
• PubChem CID: 16228442

CALCULATED PROPERTIES

• Acid pKa: 2.9788756
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0414824
• LogD (pH = 7.4): -3.2856908
• Log P: -1.3578837
• Molar Refractivity: 45.7234 cm^3
• Polarizability: 16.539333 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.92

Product Information

• Purity: 95%