2-[(6-methylpyrimidin-4-yl)amino]acetic acid

• ChemBase ID: 278097
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: n1c(cc(nc1)C)NCC(=O)O
• Canonical SMILES: Cc1cc(NCC(=O)O)ncn1
• InChI: InChI=1S/C7H9N3O2/c1-5-2-6(10-4-9-5)8-3-7(11)12/h2,4H,3H2,1H3,(H,11,12)(H,8,9,10)
• InChIKey: VBXWAUGEXGPJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methylpyrimidin-4-yl)amino]acetic acid
• IUPAC Traditional name: [(6-methylpyrimidin-4-yl)amino]acetic acid
• Synonyms: 2-[(6-methylpyrimidin-4-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD04406643
• PubChem SID: 164334007
• PubChem CID: 4656732

CALCULATED PROPERTIES

• Acid pKa: 3.2744083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4338324
• LogD (pH = 7.4): -3.4396508
• Log P: -2.3691077
• Molar Refractivity: 43.9057 cm^3
• Polarizability: 15.718256 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.463

Product Information

• Purity: 95%