2-[(pyrimidin-2-yl)amino]acetic acid

• ChemBase ID: 119897
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(ncccn1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncccn1
• InChI: InChI=1S/C6H7N3O2/c10-5(11)4-9-6-7-2-1-3-8-6/h1-3H,4H2,(H,10,11)(H,7,8,9)
• InChIKey: CHJBSLXUNSLXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyrimidin-2-yl)amino]acetic acid
• IUPAC Traditional name: (pyrimidin-2-ylamino)acetic acid
• Synonyms: 2-(pyrimidin-2-ylamino)acetic acid; (pyrimidin-2-ylamino)acetic acid

Database IDs

• CAS Number: 79858-46-1
• MDL Number: MFCD03007289
• PubChem SID: 162108100
• PubChem CID: 16228214

CALCULATED PROPERTIES

• Acid pKa: 2.5143964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5474157
• LogD (pH = 7.4): -3.7539134
• Log P: -1.2081896
• Molar Refractivity: 38.9467 cm^3
• Polarizability: 13.976266 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.036

Product Information

• Purity: 95%; 98%